Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RJM84D83B7
EPA CompTox DTXSID2065048

Structure

InChI Key PGUPJAPHYIEKLT-UHFFFAOYSA-N
Smiles [O-]C(=O)CSc1ccncc1
InChI
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O2S1
Molecular Weight 169.02
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.19
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 10351-19-6
NORMAN SUSDAT
FDA SRS RJM84D83B7
PubChem 82574
ChemSpider 74517.0