Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X3XTQ4YUR3
EPA CompTox DTXSID4062723

Structure

InChI Key SAQMNBWVOKYKPZ-UHFFFAOYSA-N
Smiles COc1cc2c(sc(C)n2)cc1
InChI
InChI=1S/C9H9NOS/c1-6-10-8-5-7(11-2)3-4-9(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 2941-69-7
NORMAN SUSDAT
FDA SRS X3XTQ4YUR3
PubChem 76252
ChemSpider 68731.0