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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:18:39 UTC
Update Date2019-07-23 06:30:35 UTC
HMDB IDHMDB0039771
Secondary Accession Numbers
  • HMDB39771
Metabolite Identification
Common NameCyclopentanethiol
DescriptionCyclopentanethiol, also known as cyclopentyl sulfide or fema 3262, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Cyclopentanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). Cyclopentanethiol is an alliaceous, celery, and citrus tasting compound. Outside of the human body,.
Structure
Data?1563863435
Synonyms
ValueSource
Cyclopentyl mercaptanHMDB
Cyclopentyl sulfideHMDB
CyclopentylthiolHMDB
FEMA 3262HMDB
MercaptocyclopentaneHMDB
Chemical FormulaC5H10S
Average Molecular Weight102.198
Monoisotopic Molecular Weight102.05032101
IUPAC Namecyclopentanethiol
Traditional Namecyclopentanethiol
CAS Registry Number1679-07-8
SMILES
SC1CCCC1
InChI Identifier
InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2
InChI KeyWVDYBOADDMMFIY-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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

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 Solubility0.81 g/LALOGPS
logP2.54ALOGPS
logP1.98ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.75 m³·mol⁻¹ChemAxon
Polarizability12.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9100000000-f84522f41b31ae86ae032017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-016r-9100000000-f84522f41b31ae86ae032021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-30e249a405770c2581c82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-d2a2bdccbb164450f30d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-3133494c4ceb1ae374e02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-9800000000-1d44bb4cb3db90b4f5db2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-7900000000-6b657a15c1a834da12862016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9000000000-ebefb96e422137c61eef2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-8a3d491a8e03014f71422021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-6900000000-c1eae8a8de5278116c532021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-6b3e3f7014020e1f0c572021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9300000000-edd002726ee71a086d612021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-e05d4c17314ff1d5404e2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000000000-80479cda59d00743e4a22021-09-08View Spectrum
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 IDFDB019419
KNApSAcK IDNot Available
Chemspider ID14757
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15510
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .