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3H-1,2-Dithiole-3-thione

Common Name

3H-1,2-Dithiole-3-thione Description

3H-1,2-Dithiole-3-thione is found in brassicas. 3H-1,2-Dithiole-3-thione is isolated from Brassica oleracea var. capitata and other crucifers. Potential nutriceutical3H-1,2-Dithiole-3-thione belongs to the family of Dithioles. These are compounds comprising a dithiole ring, which is an unsaturated five-member heterocycle containing three carbon atoms, two slifur atoms and a double bond. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB35702 (3H-1,2-Dithiole-3-thione)

Synonyms

Value Source 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

Chemical Formlia

C3H2S3 Average Molecliar Weight

134.243 Monoisotopic Molecliar Weight

133.931862134 IUPAC Name

3H-1,2-dithiole-3-thione Traditional Name

1,2-dithiole-3-thione CAS Registry Number

534-25-8 SMILES

S=C1SSC=C1

InChI Identifier

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

InChI Key

LZENMJMJWQSSNJ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as 1,2-dithiole-3-thiones. These are organic heterocyclic compounds containing a 1,2-dithiole ring that bears a C=S group. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Dithioles Direct Parent

1,2-dithiole-3-thiones Alternative Parents

  • Heteroaromatic compounds
  • Organoslifur compounds
  • Hydrocarbon derivatives

    • Substituents

  • 1,2-dithiole-3-thione
  • Heteroaromatic compound
  • Hydrocarbon derivative
  • Organoslifur compound
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

  • 1,2-dithiole (CHEBI:50866 )

    • Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point81 – 82 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogP1.58Not Available

    Predicted Properties

    Property Value Source Water Solubility0.34 mg/mLALOGPS logP1.69ALOGPS logP2.07ChemAxon logS-2.6ALOGPS Physiological Charge0ChemAxon Hydrogen Acceptor Count0ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area0 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity38.1 m3·mol-1ChemAxon Polarizability12.37 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB014422 KNApSAcK ID

    Not Available Chemspider ID

    61593 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35702 Metagene Link

    HMDB35702 METLIN ID

    Not Available PubChem Compound

    68296 PDB ID

    Not Available ChEBI ID

    50866

    Product: SR12814

    References Synthesis Reference Not 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.. .

    PMID: 27748395