Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069682

Structure

InChI Key FSYJVXBJEONOLT-UHFFFAOYSA-N
Smiles CCn1/c(=C/C(=O)C)/sc2c1c1c(cccc1)cc2
InChI
InChI=1S/C16H15NOS/c1-3-17-15(10-11(2)18)19-14-9-8-12-6-4-5-7-13(12)16(14)17/h4-10H,3H2,1-2H3/b15-10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N1O1S1
Molecular Weight 269.09
AlogP 4.2
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 63123-29-5
NORMAN SUSDAT
PubChem 112566
ChemSpider 100887.0