Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70237644

Structure

InChI Key FJDAURKICFKKNW-UHFFFAOYSA-N
Smiles CCSc1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C15H14OS/c1-2-17-14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12/h3-11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O1S1
Molecular Weight 242.08
AlogP 4.03
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 89407-25-0
NORMAN SUSDAT
PubChem 44148297
ChemSpider 2288080.0