Showing metabocard for 1,4-dithiane (MMDBc0010791)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:52:11 UTC
Update Date2022-08-31 06:32:17 UTC
Metabolite IDMMDBc0010791
Metabolite Identification
Common Name1,4-dithiane
Description1,4-Dithiane, also known as p-dithiane or fema 3831, belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. A dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms. 1,4-Dithiane is possibly neutral. 1,4-Dithiane is a fishy, garlic, and onion tasting compound. 1,4-Dithiane has been detected, but not quantified, in garden tomato. This could make 1,4-dithiane a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240ebd620>


  Mrv1652305261923522D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240ebd620>

HMDB0031474
     RDKit          3D
1,4-Dithiane
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.4091    0.9154    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.5940    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.3587   -0.8435 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.9289   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.5758   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.4462    0.6907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.3933   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.2456    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.8524   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.9394    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.3493   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.3006    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.8147   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.9321    0.2720 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
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240ebd620>


  Mrv1652305261923522D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010791

> <DATABASE_NAME>
MIME

> <SMILES>
C1CSCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2

> <INCHI_KEY>
LOZWAPSEEHRYPG-UHFFFAOYSA-N

> <FORMULA>
C4H8S2

> <MOLECULAR_WEIGHT>
120.236

> <EXACT_MASS>
120.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.722574271695601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dithiane

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0653674193333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.6582

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dithiane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240ebd620>

HMDB0031474
     RDKit          3D
1,4-Dithiane
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.4091    0.9154    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.5940    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.3587   -0.8435 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.9289   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.5758   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.4462    0.6907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.3933   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.2456    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.8524   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.9394    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -1.3493   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.3006    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.8147   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.9321    0.2720 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
  6  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for #<Metabolite:0x00007f1240ebd620>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    3                                                       
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for #<Metabolite:0x00007f1240ebd620>

COMPND    HMDB0031474
HETATM    1  C1  UNL     1      -1.409   0.915   0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.504  -0.594   0.065  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.168  -1.359  -0.844  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.415  -0.929  -0.038  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.552   0.576  -0.137  1.00  0.00           C  
HETATM    6  S2  UNL     1       0.213   1.446   0.691  1.00  0.00           S  
HETATM    7  H1  UNL     1      -1.683   1.393  -0.828  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.177   1.246   0.867  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.467  -0.852  -0.396  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.453  -0.939   1.132  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.252  -1.349  -0.661  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.458  -1.301   0.996  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.465   0.815  -1.234  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.506   0.932   0.272  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5   11   12
CONECT    5    6   13   14
END
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SMILES for #<Metabolite:0x00007f1240ebd620>

C1CSCCS1
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INCHI for #<Metabolite:0x00007f1240ebd620>

InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
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Synonyms
ValueSource
1,4-DithiacyclohexaneChEBI
1,4-DithianChEBI
Diethylene disulfideChEBI
p-DithianeChEBI
Para-dithianeChEBI
Tetrahydro-1,4-dithiinChEBI
Diethylene disulphideGenerator
FEMA 3831HMDB
P-DithaneHMDB
P-Dithiane, 8ciHMDB
tetrahydro-P-DithIInHMDB
Molecular FormulaC4H8S2
Average Mass120.236
Monoisotopic Mass120.006741636
IUPAC Name1,4-dithiane
Traditional Name1,4-dithiane
CAS Registry NumberNot Available
SMILES
C1CSCCS1
InChI Identifier
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChI KeyLOZWAPSEEHRYPG-UHFFFAOYSA-N