Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30234331

Structure

InChI Key JHQSBVMORQJICP-UHFFFAOYSA-N
Smiles CCOC(=O)CCSc1ccc(C)cc1
InChI
InChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2S1
Molecular Weight 224.09
AlogP 3.04
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 85169-05-7
NORMAN SUSDAT
PubChem 3020476
ChemSpider 2287360.0