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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:58 UTC
Update Date2019-07-23 06:34:29 UTC
HMDB IDHMDB0041492
Secondary Accession Numbers
  • HMDB41492
Metabolite Identification
Common Name1,2-Butanedithiol
Description1,2-Butanedithiol, also known as 1,2-dimercaptobutane or fema 3528, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,2-Butanedithiol is a very weakly acidic compound (based on its pKa). 1,2-Butanedithiol is a meat, roasted, and sulfur tasting compound. Outside of the human body,.
Structure
Data?1563863669
Synonyms
ValueSource
1,2-DimercaptobutaneHMDB
1,2-DithiolbutaneHMDB
1-Ethyl-1,2-ethanedithiolHMDB
FEMA 3528HMDB
Chemical FormulaC4H10S2
Average Molecular Weight122.24
Monoisotopic Molecular Weight122.02239267
IUPAC Namebutane-1,2-dithiol
Traditional Namebutane-1,2-dithiol
CAS Registry Number16128-68-0
SMILES
CCC(S)CS
InChI Identifier
InChI=1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
InChI KeyLFTMJBWNOFFSRW-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:

Role

Industrial application:

Biological role:

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 Solubility0.38 g/LALOGPS
logP1.77ALOGPS
logP1.9ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.83 m³·mol⁻¹ChemAxon
Polarizability13.9 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, Positivesplash10-0553-9000000000-f5cc7deeb59abc3975dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-8900000000-0f12797b42cf4087e7d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9700000000-2c63392d9080dc4d8f59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-07d321f29aa1171a59caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ei-9300000000-9143def3224ea339b11bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0080-9200000000-e431cebd947dafbadc41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9000000000-71ff6d736dfb5251c69bSpectrum
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 IDFDB021462
KNApSAcK IDNot Available
Chemspider ID55704
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61829
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .