Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70241009

Structure

InChI Key AZADLAPXFZPRFJ-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCS
InChI
InChI=1S/C5H8O2S/c1-4(2)5(6)7-3-8/h8H,1,3H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O2S1
Molecular Weight 132.02
AlogP 0.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 94201-46-4
NORMAN SUSDAT
PubChem 3023992
ChemSpider 2290022.0