Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W50YN70EAH
EPA CompTox DTXSID4062725

Structure

InChI Key DYHLJSUORLPGNT-UHFFFAOYSA-N
Smiles COc1cc2c(cc1)nc(C)s2
InChI
InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1S1
Molecular Weight 179.04
AlogP 2.61
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 22.12
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2941-72-2
NORMAN SUSDAT
FDA SRS W50YN70EAH
PubChem 76254
ChemSpider 68733.0