You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:58 UTC
Update Date2019-07-23 06:09:19 UTC
HMDB IDHMDB0031709
Secondary Accession Numbers
  • HMDB31709
Metabolite Identification
Common Name1,6-Hexanedithiol
Description1,6-Hexanedithiol is found in animal foods. 1,6-Hexanedithiol is present in boiled and cooked beef. 1,6-Hexanedithiol is a flavouring ingredien
Structure
Data?1563862159
Synonyms
ValueSource
1, 6-HexanedimercaptanHMDB
1,6-DimercaptohexaneHMDB
1,6-HexamethylenedithiolHMDB
1,6-HexanedimercaptanHMDB
FEMA 3495HMDB
HexamethylendithiolHMDB
Hexamethylene dimercaptanHMDB
Hexane-1,6-dithiolHMDB
Hexanedithiol-(1,6)HMDB
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Namehexane-1,6-dithiol
Traditional Namehexane-1,6-dithiol
CAS Registry Number1191-43-1
SMILES
SCCCCCCS
InChI Identifier
InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI KeySRZXCOWFGPICGA-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

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 Solubility0.079 g/LALOGPS
logP2.53ALOGPS
logP2.76ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.32 m³·mol⁻¹ChemAxon
Polarizability18.55 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ug1-9300000000-b6bae81c64e08d11791aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-72d6e6970fdf5efad618JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-7d3d286daac37947b5e3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07ef-9000000000-34a76a3111683db7e7f9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-b3666c80356f64065b5eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-8438380dc173d58bbba9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b61d6babef229352d290JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008372
KNApSAcK IDNot Available
Chemspider ID13836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14491
PDB IDNot Available
ChEBI IDNot Available
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.. .