Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10949936

Structure

InChI Key SIWPVNYSXLWJNM-UHFFFAOYSA-N
Smiles O=CCC(SCC)C
InChI
InChI=1/C6H12OS/c1-3-8-6(2)4-5-7/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12OS
Molecular Weight 132.06
AlogP 1.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 27205-24-9
NORMAN SUSDAT
PubChem 160141