Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10201127

Structure

InChI Key UHMOHYVZZQBQIB-UHFFFAOYSA-N
Smiles CC(C)OC(=O)Cc1cscc1
InChI
InChI=1S/C9H12O2S/c1-7(2)11-9(10)5-8-3-4-12-6-8/h3-4,6-7H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2S1
Molecular Weight 184.06
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 53064-74-7
NORMAN SUSDAT
PubChem 104400
ChemSpider 94249.0