Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40219997

Structure

InChI Key VCQWZCYOFXBZGB-UHFFFAOYSA-N
Smiles CCC(=O)c1ccc(SC(C)C)cc1
InChI
InChI=1S/C12H16OS/c1-4-12(13)10-5-7-11(8-6-10)14-9(2)3/h5-9H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1S1
Molecular Weight 208.09
AlogP 3.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 69708-38-9
NORMAN SUSDAT
PubChem 20306058
ChemSpider 15249373.0