Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I3AKK727FU
EPA CompTox DTXSID60203414

Structure

InChI Key OGUWOLDNYOTRBO-UHFFFAOYSA-N
Smiles C1Cc2c(CN1)ccs2
InChI
InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N1S1
Molecular Weight 139.05
AlogP 1.39
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 12.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 54903-50-3
NORMAN SUSDAT
FDA SRS I3AKK727FU
PubChem 3085076
ChemSpider 2037271.0