Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80880241

Structure

InChI Key QLKXZNKNUBWTFP-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSC#N
InChI
InChI=1S/C11H4F17NS/c12-4(13,1-2-30-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H4F17N1S1
Molecular Weight 504.98
AlogP 6.6
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 23.79
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 26650-10-2
NORMAN SUSDAT
PubChem 11762886
ChemSpider 9937582.0