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Showing metabocard for 3H-1,2-Dithiole-3-thione (HMDB0035702)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:42:56 UTC
Update Date2023-02-21 17:24:51 UTC
HMDB IDHMDB0035702
Secondary Accession Numbers
  • HMDB35702
Metabolite Identification
Common Name3H-1,2-Dithiole-3-thione
Description3H-1,2-Dithiole-3-thione belongs to the class of organic compounds known as 1,2-dithiole-3-thiones. These are organic heterocyclic compounds containing a 1,2-dithiole ring that bears a C=S group. 3H-1,2-Dithiole-3-thione has been detected, but not quantified in, brassicas. This could make 3H-1,2-dithiole-3-thione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3H-1,2-Dithiole-3-thione.
Structure
Data?1677000291
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035702 (3H-1,2-Dithiole-3-thione)


  Mrv0541 05061308392D          

  6  6  0  0  0  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0035702 (3H-1,2-Dithiole-3-thione)

HMDB0035702
     RDKit          3D
3H-1,2-Dithiole-3-thione
  8  8  0  0  0  0  0  0  0  0999 V2000
    2.6674   -0.3840    0.2130 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.1929    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -0.6117    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.1140   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.5714   -0.2832 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.8440   -0.1923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.7340    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.7645   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  4  8  1  0
M  END
Download

3D SDF for HMDB0035702 (3H-1,2-Dithiole-3-thione)


  Mrv0541 05061308392D          

  6  6  0  0  0  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035702

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C1SSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H

> <INCHI_KEY>
LZENMJMJWQSSNJ-UHFFFAOYSA-N

> <FORMULA>
C3H2S3

> <MOLECULAR_WEIGHT>
134.243

> <EXACT_MASS>
133.931862134

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.370376391426564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-1,2-dithiole-3-thione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.069665611

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.098

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dithiole-3-thione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035702 (3H-1,2-Dithiole-3-thione)

HMDB0035702
     RDKit          3D
3H-1,2-Dithiole-3-thione
  8  8  0  0  0  0  0  0  0  0999 V2000
    2.6674   -0.3840    0.2130 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.1929    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -0.6117    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.1140   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.5714   -0.2832 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.8440   -0.1923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.7340    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.7645   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0035702 (3H-1,2-Dithiole-3-thione)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.060   3.620   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4    6                                                  
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0035702 (3H-1,2-Dithiole-3-thione)

COMPND    HMDB0035702
HETATM    1  S1  UNL     1       2.667  -0.384   0.213  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.099   0.193   0.042  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.017  -0.612   0.080  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.236  -0.114  -0.061  1.00  0.00           C  
HETATM    5  S2  UNL     1      -1.303   1.571  -0.283  1.00  0.00           S  
HETATM    6  S3  UNL     1       0.759   1.844  -0.192  1.00  0.00           S  
HETATM    7  H1  UNL     1       0.145  -1.734   0.233  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.150  -0.765  -0.033  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4    4    7
CONECT    4    5    8
CONECT    5    6
END
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SMILES for HMDB0035702 (3H-1,2-Dithiole-3-thione)

S=C1SSC=C1
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INCHI for HMDB0035702 (3H-1,2-Dithiole-3-thione)

InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dithiol-3-thioneChEBI
1,2-Dithiole-3-thioneChEBI
1,2-Dithia-4-cyclopentene-3-thioneHMDB
1,2-Dithiolene-3-thioneHMDB
3-H-1,2-Dithiole-2-thione (D3T)HMDB
D3T CompoundMeSH, HMDB
Chemical FormulaC3H2S3
Average Molecular Weight134.243
Monoisotopic Molecular Weight133.931862134
IUPAC Name3H-1,2-dithiole-3-thione
Traditional Name1,2-dithiole-3-thione
CAS Registry Number534-25-8
SMILES
S=C1SSC=C1
InChI Identifier
InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H
InChI KeyLZENMJMJWQSSNJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-dithiole-3-thiones. These are organic heterocyclic compounds containing a 1,2-dithiole ring that bears a C=S group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithioles
Sub Class1,2-dithioles
Direct Parent1,2-dithiole-3-thiones
Alternative Parents
Substituents
  • 1,2-dithiole-3-thione
  • Heteroaromatic compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point81 - 82 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3957 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.58Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP1.69ALOGPS
logP2.07ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.1 m³·mol⁻¹ChemAxon
Polarizability12.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.46531661259
DarkChem[M-H]-114.18531661259
DeepCCS[M+H]+120.78730932474
DeepCCS[M-H]-118.2430932474
DeepCCS[M-2H]-154.34430932474
DeepCCS[M+Na]+128.9830932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+117.432859911
AllCCS[M+NH4]+126.732859911
AllCCS[M+Na]+128.032859911
AllCCS[M-H]-122.832859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3H-1,2-Dithiole-3-thioneS=C1SSC=C11975.7Standard polar33892256
3H-1,2-Dithiole-3-thioneS=C1SSC=C11112.2Standard non polar33892256
3H-1,2-Dithiole-3-thioneS=C1SSC=C11385.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3H-1,2-Dithiole-3-thione GC-MS (Non-derivatized) - 70eV, Positivesplash10-057i-9500000000-33066ba9b5fdbb5340e62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3H-1,2-Dithiole-3-thione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3H-1,2-Dithiole-3-thione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 10V, Positive-QTOFsplash10-001i-0900000000-939323c220bde3d8c36f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 20V, Positive-QTOFsplash10-001i-1900000000-fbfddc68f93e3a070b872016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 40V, Positive-QTOFsplash10-00di-9100000000-68cff556959dcca0ac542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 10V, Negative-QTOFsplash10-001i-2900000000-510749d6801a1fcbe1a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 20V, Negative-QTOFsplash10-014i-9300000000-a0f86d8fd966242cf4702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 40V, Negative-QTOFsplash10-014i-9000000000-af36f66e52daceb9bb3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 10V, Negative-QTOFsplash10-001i-9300000000-a24f30aa08b8a6cb347d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 20V, Negative-QTOFsplash10-053r-9000000000-82edf9d7373183d0dfd42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 40V, Negative-QTOFsplash10-001i-2900000000-53089a73da8fa9c4ae3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 10V, Positive-QTOFsplash10-001i-0900000000-110d8cf4ff01b6cf82ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 20V, Positive-QTOFsplash10-001i-0900000000-c71396f45ef6f77746442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3H-1,2-Dithiole-3-thione 40V, Positive-QTOFsplash10-03fr-9000000000-22de43e551159cc0afa02021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014422
KNApSAcK IDNot Available
Chemspider ID61593
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68296
PDB IDNot Available
ChEBI ID50866
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1851041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .