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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:29 UTC
Update Date2019-07-23 06:10:56 UTC
HMDB IDHMDB0032380
Secondary Accession Numbers
  • HMDB32380
Metabolite Identification
Common Name(S1)-Methoxy-3-heptanethiol
Description(S1)-Methoxy-3-heptanethiol, also known as 2-heptoxyethanethiol, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups (S1)-Methoxy-3-heptanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa) (S1)-Methoxy-3-heptanethiol is a sulfurous tasting compound. Outside of the human body,.
Structure
Data?1563862256
Synonyms
ValueSource
2-HeptoxyethanethiolHMDB
Chemical FormulaC8H18OS
Average Molecular Weight162.293
Monoisotopic Molecular Weight162.107835888
IUPAC Name(3S)-1-methoxyheptane-3-thiol
Traditional Name(3S)-1-methoxyheptane-3-thiol
CAS Registry Number400052-49-5
SMILES
CCCC[C@H](S)CCOC
InChI Identifier
InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
InChI KeyHRYCNFLXCKVTER-QMMMGPOBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

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 Solubility0.07 g/LALOGPS
logP3.24ALOGPS
logP2.47ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.39 m³·mol⁻¹ChemAxon
Polarizability20.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054k-9500000000-2a8f9990124575b22ae0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-be4c20ac8ba4df9f3132Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gi-5900000000-62bd1f97a628607b9179Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-c7eae26d1ccb3864725cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-1900000000-f06a52d4332cdc43cd22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-1789d0b586393b678f99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-e3d56e7f6599a5b0a6a7Spectrum
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
FooDB IDFDB009799
KNApSAcK IDNot Available
Chemspider ID21105935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12009861
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. (). EAFUS: Everything Added to Food in the United States.. .