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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 IDHMDB0031710
Secondary Accession Numbers
  • HMDB31710
Metabolite Identification
Common Name1,9-Nonanedithiol
Description1,9-Nonanedithiol is a flavouring ingredien
Structure
Data?1563862159
Synonyms
ValueSource
1,9-DimercaptononaneHMDB
FEMA 3513HMDB
Nonamethylene dimercaptanHMDB
Chemical FormulaC9H20S2
Average Molecular Weight192.385
Monoisotopic Molecular Weight192.10064202
IUPAC Namenonane-1,9-dithiol
Traditional Namenonane-1,9-dithiol
CAS Registry Number3489-28-9
SMILES
SCCCCCCCCCS
InChI Identifier
InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
InChI KeyGJRCLMJHPWCJEI-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

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-17.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0098 g/LALOGPS
logP4.26ALOGPS
logP4.09ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity59.13 m³·mol⁻¹ChemAxon
Polarizability24.88 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, Positivesplash10-0mkp-8900000000-ea5c0704d3f5a1b8e6f9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e6ae40650f7c700fff87JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-c25c04acd885ee6f1313JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9200000000-80ddda7d883977da4166JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-36425221b61096ab4972JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-1ccc9352e16928a5901eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-af44ce4b4d31b9f44114JSpectraViewer | 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 IDFDB008373
KNApSAcK IDNot Available
Chemspider ID217546
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound248488
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.. .