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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:57 UTC
Update Date2022-03-07 02:53:05 UTC
HMDB IDHMDB0031707
Secondary Accession Numbers
  • HMDB31707
Metabolite Identification
Common Name1,2-Ethanedithiol
Description1,2-Ethanedithiol is found in animal foods. 1,2-Ethanedithiol is present in cooked chicken and beef. 1,2-Ethanedithiol is a flavouring ingredient.1,2-Ethanedithiol is an odorous, colorless liquid with the formula C2H4(SH)2. It has a very characteristic odour which is compared by many people to rotten cabbage. It is a common building block in organic synthesis and an excellent ligand for metal ions
Structure
Data?1563862159
Synonyms
ValueSource
2-Mercaptoethanol disulfideMeSH
BisEDTMeSH
Bismuth ethanedithiolMeSH
EthandithiolMeSH
EthanedithiolMeSH
1,2-DimercaptoethaneHMDB
1,2-Dithiol ethaneHMDB
1,2-EthanethiolHMDB
alpha-Ethylene dimercaptanHMDB
dithio-Ethylene glycolHMDB
Dithioethylene glycolHMDB
Ethylene dimercaptanHMDB
Ethylene dithioglycolHMDB
Ethylene mercaptanHMDB
EthylenedimercaptanHMDB
EthylenedithiolHMDB
FEMA 3484HMDB
1,2-EthanedithiolMeSH
Chemical FormulaC2H6S2
Average Molecular Weight94.199
Monoisotopic Molecular Weight93.991091572
IUPAC Nameethane-1,2-dithiol
Traditional Name1,2-ethanedithiol
CAS Registry Number540-63-6
SMILES
SCCS
InChI Identifier
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
InChI KeyVYMPLPIFKRHAAC-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

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-41.2 °CNot Available
Boiling Point144.00 to 146.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11220 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.310 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.19 g/LALOGPS
logP0.84ALOGPS
logP0.98ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.25 ųChemAxon
Number of Rings0ChemAxon
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]+116.27431661259
DarkChem[M-H]-109.76231661259
DeepCCS[M+H]+119.4830932474
DeepCCS[M-H]-117.67230932474
DeepCCS[M-2H]-153.0330932474
DeepCCS[M+Na]+126.58830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-EthanedithiolSCCS1327.6Standard polar33892256
1,2-EthanedithiolSCCS787.2Standard non polar33892256
1,2-EthanedithiolSCCS820.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Ethanedithiol,1TMS,isomer #1C[Si](C)(C)SCCS1132.5Semi standard non polar33892256
1,2-Ethanedithiol,1TMS,isomer #1C[Si](C)(C)SCCS1010.8Standard non polar33892256
1,2-Ethanedithiol,2TMS,isomer #1C[Si](C)(C)SCCS[Si](C)(C)C1287.0Semi standard non polar33892256
1,2-Ethanedithiol,2TMS,isomer #1C[Si](C)(C)SCCS[Si](C)(C)C1266.6Standard non polar33892256
1,2-Ethanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS1327.6Semi standard non polar33892256
1,2-Ethanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS1273.4Standard non polar33892256
1,2-Ethanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C1776.3Semi standard non polar33892256
1,2-Ethanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C1698.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dm-9000000000-18bda6a93d731e127ed12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanedithiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanedithiol 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 - 1,2-Ethanedithiol 10V, Positive-QTOFsplash10-0006-9000000000-18a5d53f9d36c5313c722016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Positive-QTOFsplash10-0006-9000000000-5683ee6b1828efe6b3ae2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Positive-QTOFsplash10-01t9-9000000000-310aeddd8b40b061fd532016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Negative-QTOFsplash10-0006-9000000000-47a5b5c455d0a9598afc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Negative-QTOFsplash10-0006-9000000000-e08a12406b9115cdad0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Negative-QTOFsplash10-000x-9000000000-c9c81a09a5a71d8bf3772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Negative-QTOFsplash10-0006-9000000000-642eedb5c952fb3a6a6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Negative-QTOFsplash10-0a4i-9000000000-2c9f9674551d8a811c8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Negative-QTOFsplash10-052f-9000000000-01d79fe4fb934eefcce62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Positive-QTOFsplash10-03di-9000000000-8220f6670e20d4bfbf5a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Positive-QTOFsplash10-03di-9000000000-ff9c437be9955d96c16e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Positive-QTOFsplash10-03di-9000000000-010b19c0a4bc13e42e2b2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008370
KNApSAcK IDNot Available
Chemspider ID13865015
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-Ethanedithiol
METLIN IDNot Available
PubChem Compound10902
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036471
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.. .