Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2TXF17HAV1
EPA CompTox DTXSID9032379

Structure

InChI Key YUBJPYNSGLJZPQ-UHFFFAOYSA-N
Smiles CSC(=O)c1c(nc(c(C(=O)SC)c1CC(C)C)C(F)(F)F)C(F)F
InChI
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16F5N1O2S2
Molecular Weight 401.05
AlogP 5.24
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 47.03
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 97886-45-8
NORMAN SUSDAT
FDA SRS 2TXF17HAV1
PubChem 91757
ChemSpider 82855.0