Showing metabocard for Diethyldisulfide (MMDBc0033623)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:20 UTC
Update Date2022-08-31 22:37:09 UTC
Metabolite IDMMDBc0033623
Metabolite Identification
Common NameDiethyldisulfide
DescriptionDiethyl disulfide, also known as 1,1'-dithiodiethane or 3,4-dithiahexane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Diethyl disulfide is possibly neutral. Diethyl disulfide is a garlic and greasy tasting compound. Diethyl disulfide has been detected, but not quantified, in cabbages and fruits.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be08d8730>


  Mrv1652305271900092D          

  6  5  0  0  0  0            999 V2000
   -1.0738   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be08d8730>

HMDB0029572
     RDKit          3D
Diethyl disulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
    3.1419    0.3385   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -0.3471   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.6165   -1.4737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2761   -1.2794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.5731   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.5090    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.0402   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.4227   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    0.0704    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.2662    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -1.3531    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.3267   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.0266    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    0.8470    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.1758    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.3777    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be08d8730>


  Mrv1652305271900092D          

  6  5  0  0  0  0            999 V2000
   -1.0738   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033623

> <DATABASE_NAME>
MIME

> <SMILES>
CCSSCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
CETBSQOFQKLHHZ-UHFFFAOYSA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.252

> <EXACT_MASS>
122.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.939819879117602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethyldisulfanyl)ethane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.0122231059999995

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.5888

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be08d8730>

HMDB0029572
     RDKit          3D
Diethyl disulfide
 16 15  0  0  0  0  0  0  0  0999 V2000
    3.1419    0.3385   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -0.3471   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.6165   -1.4737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2761   -1.2794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.5731   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.5090    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.0402   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.4227   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    0.0704    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    0.2662    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -1.3531    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.3267   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.0266    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    0.8470    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    0.1758    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.3777    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for #<Metabolite:0x0000560be08d8730>

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      -2.004  -1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.616  -0.770   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.616   0.770   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       0.616   1.541   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       2.004   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.004  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x0000560be08d8730>

COMPND    HMDB0029572
HETATM    1  C1  UNL     1       3.142   0.339  -0.355  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.847  -0.347  -0.027  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.801  -0.617  -1.474  1.00  0.00           S  
HETATM    4  S2  UNL     1      -1.109   0.276  -1.279  1.00  0.00           S  
HETATM    5  C3  UNL     1      -2.131  -0.573  -0.027  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.902   0.509   0.705  1.00  0.00           C  
HETATM    7  H1  UNL     1       3.571  -0.040  -1.290  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.969   1.423  -0.334  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.861   0.070   0.458  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.276   0.266   0.701  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.079  -1.353   0.399  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.797  -1.327  -0.481  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.399  -1.027   0.688  1.00  0.00           H  
HETATM   14  H8  UNL     1      -3.717   0.847   0.016  1.00  0.00           H  
HETATM   15  H9  UNL     1      -3.284   0.176   1.685  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.205   1.378   0.778  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5
CONECT    5    6   12   13
CONECT    6   14   15   16
END
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SMILES for #<Metabolite:0x0000560be08d8730>

CCSSCC
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INCHI for #<Metabolite:0x0000560be08d8730>

InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Diethyl disulphideGenerator
1,1'-DithiodiethaneHMDB
1-(Ethyldisulfanyl)ethaneHMDB
3,4-DithiahexaneHMDB
Disulfide, diethylHMDB
Ethyl disulfide (8ci)HMDB
Ethyl disulphideHMDB
Ethyldisulfanyl-ethaneHMDB
EthyldithioethaneHMDB
(Ethyldisulphanyl)ethaneGenerator
Molecular FormulaC4H10S2
Average Mass122.252
Monoisotopic Mass122.0223917
IUPAC Name(ethyldisulfanyl)ethane
Traditional Namediethyl disulfide
CAS Registry Number110-81-6
SMILES
CCSSCC
InChI Identifier
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChI KeyCETBSQOFQKLHHZ-UHFFFAOYSA-N