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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:45 UTC
Update Date2019-07-23 06:10:38 UTC
HMDB IDHMDB0032253
Secondary Accession Numbers
  • HMDB32253
Metabolite Identification
Common NameEthane-1,1-dithiol
DescriptionEthane-1,1-dithiol, also known as 1,1-ethanedithiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Ethane-1,1-dithiol is a very weakly acidic compound (based on its pKa). Ethane-1,1-dithiol is a meaty and roasted tasting compound. Outside of the human body,.
Structure
Data?1563862238
Synonyms
ValueSource
1,1-EthanedithiolHMDB
EthanedithiolHMDB
1,2-EthanedithiolMeSH
2-Mercaptoethanol disulfideMeSH
BisEDTMeSH
Bismuth ethanedithiolMeSH
EthandithiolMeSH
Chemical FormulaC2H6S2
Average Molecular Weight94.199
Monoisotopic Molecular Weight93.991091572
IUPAC Nameethane-1,1-dithiol
Traditional Name(methyldithio)methane
CAS Registry Number69382-62-3
SMILES
CC(S)S
InChI Identifier
InChI=1S/C2H6S2/c1-2(3)4/h2-4H,1H3
InChI KeyDHBXNPKRAUYBTH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.25 g/LALOGPS
logP1.08ALOGPS
logP1.25ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.5 m³·mol⁻¹ChemAxon
Polarizability10.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9000000000-7bc2bea1a42c56a5f42fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-92748910401533cadbe4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-3c952f8abaf044c62c24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0403-9000000000-704072d11bee35d5a791Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-98ab611397a1e2358b75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-4cd938b25e3fa877c179Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9000000000-c82563603f15f86657a0Spectrum
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
FoodDB IDFDB009363
KNApSAcK IDNot Available
Chemspider ID31030
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33645
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .