2-OXOTHIOLANE (CHEM007041)

Record Information
Version1.0
Creation Date2016-05-19 02:20:49 UTC
Update Date2026-08-22 18:15:50 UTC
Accession NumberCHEM007041
Identification
Common Name2-OXOTHIOLANE
ClassSmall Molecule
Description
Dihydro-2(3H)-thiophenone is found in coffee and coffee products. Dihydro-2(3H)-thiophenone is a component of roasted coffee bean
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-OxothiolaneHMDB
2-ThiolanoneHMDB
4-ButyrothiolactoneHMDB
4-Mercaptobutanoic acid g-thiolactoneHMDB
4-ThiobutyrolactoneHMDB
Dihydro-2-(3H)-thiophenoneHMDB
g-ThiobutyrolactoneHMDB
gamma-ThiobutyrolactoneHMDB
Laquo gammaraquo -thiobutyrolactoneHMDB
Tetrahydro-2-thiophenoneHMDB
Thiacyclopentan-2-oneHMDB
Thiacyclopentanone-2HMDB
Thiolan-2-oneHMDB
Dihydro-2(3H)-thiophenoneMeSH
Chemical FormulaC4H6OS
Average Molecular Mass102.155 g/mol
Monoisotopic Mass102.014 g/mol
CAS Registry Number1003-10-7
IUPAC Namethiolan-2-one
Traditional Namegamma-thiobutyrolactone
SMILESO=C1CCCS1
InChI IdentifierInChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2
InChI KeyKMSNYNIWEORQDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Carbothioic s-lactone
  • Thiolane
  • Thiolactone
  • Thiocarboxylic acid ester
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility39 g/LALOGPS
logP0.58ALOGPS
logP0.8ChemAxon
logS-0.42ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.65 m³·mol⁻¹ChemAxon
Polarizability10.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031253
FooDB IDFDB003286
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13252
ChEBI ID187055
PubChem Compound ID13852
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.