Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R50Y14M25S
EPA CompTox DTXSID30197437

Structure

InChI Key JYSDXODDWAQWJR-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(N)sc(C)c1C
InChI
InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O2S1
Molecular Weight 199.07
AlogP 2.12
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.32
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4815-24-1
NORMAN SUSDAT
FDA SRS R50Y14M25S
PubChem 78536
ChemSpider 70897.0