Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QYR5862VFA
EPA CompTox DTXSID10200216

Structure

InChI Key QMJWPWCKRKHUNY-UHFFFAOYSA-N
Smiles N#CCSc1ccccc1
InChI
InChI=1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1S1
Molecular Weight 149.03
AlogP 2.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5219-61-4
NORMAN SUSDAT
FDA SRS QYR5862VFA
PubChem 78891
ChemSpider 71226.0