Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W89RAU9XR5
EPA CompTox DTXSID20201355

Structure

InChI Key GTFMIJNXNMDHAB-UHFFFAOYSA-N
Smiles O=C1CSc2c(N1)cccc2
InChI
InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1S1
Molecular Weight 165.02
AlogP 2.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 32.59
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5325-20-2
NORMAN SUSDAT
FDA SRS W89RAU9XR5
PubChem 21396
ChemSpider 20108.0