Showing metabocard for Diisopropyl sulfide (MMDBc0033499)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:10 UTC
Update Date2022-08-31 22:36:26 UTC
Metabolite IDMMDBc0033499
Metabolite Identification
Common NameDiisopropyl sulfide
DescriptionDiisopropyl sulfide, also known as 2,2'-thiobis-propane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Diisopropyl sulfide is possibly neutral. Diisopropyl sulfide is a garlic, sulfury, and vegetable tasting compound.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be200f2a0>


  Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be200f2a0>

HMDB0029579
     RDKit          3D
Diisopropyl sulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5537    1.2201    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -0.2555    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.9764    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.8467   -0.9906 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.3045   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    1.1412   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.1235    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.4475    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.6694    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    1.7237   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.5561    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -0.7715   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.5142    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -2.0661    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -0.3967   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3436    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.8182   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.3429   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -1.1330   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -2.1732    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.5891    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be200f2a0>


  Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033499

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)SC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
XYWDPYKBIRQXQS-UHFFFAOYSA-N

> <FORMULA>
C6H14S

> <MOLECULAR_WEIGHT>
118.24

> <EXACT_MASS>
118.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.894019049112703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-ylsulfanyl)propane

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.3552336030000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.423300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-3-thiapentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be200f2a0>

HMDB0029579
     RDKit          3D
Diisopropyl sulfide
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5537    1.2201    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -0.2555    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.9764    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.8467   -0.9906 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.3045   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    1.1412   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.1235    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.4475    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.6694    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    1.7237   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.5561    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -0.7715   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.5142    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -2.0661    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -0.3967   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3436    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.8182   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.3429   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -1.1330   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -2.1732    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.5891    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for #<Metabolite:0x0000560be200f2a0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    2    7                                                  
CONECT    6    3    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x0000560be200f2a0>

COMPND    HMDB0029579
HETATM    1  C1  UNL     1      -1.554   1.220   0.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287  -0.255   0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.617  -0.976   0.169  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.196  -0.847  -0.991  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.504  -0.305  -0.806  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.635   1.141  -0.406  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.301  -1.123   0.166  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.644   1.447   0.147  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.239   1.669   1.211  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.060   1.724  -0.604  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.860  -0.556   1.297  1.00  0.00           H  
HETATM   12  H5  UNL     1      -3.016  -0.772  -0.857  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.345  -0.514   0.873  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.499  -2.066   0.335  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.994  -0.397  -1.808  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.217   1.344   0.606  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.260   1.818  -1.186  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.733   1.343  -0.324  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.363  -1.133  -0.184  1.00  0.00           H  
HETATM   20  H13 UNL     1       1.988  -2.173   0.240  1.00  0.00           H  
HETATM   21  H14 UNL     1       2.322  -0.589   1.140  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5
CONECT    5    6    7   15
CONECT    6   16   17   18
CONECT    7   19   20   21
END
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SMILES for #<Metabolite:0x0000560be200f2a0>

CC(C)SC(C)C
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INCHI for #<Metabolite:0x0000560be200f2a0>

InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
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SynonymsNot Available
Molecular FormulaC6H14S
Average Mass118.24
Monoisotopic Mass118.081621138
IUPAC Name2-(propan-2-ylsulfanyl)propane
Traditional Name2,4-dimethyl-3-thiapentane
CAS Registry Number625-80-9
SMILES
CC(C)SC(C)C
InChI Identifier
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
InChI KeyXYWDPYKBIRQXQS-UHFFFAOYSA-N