1,1,1-TRIFLUORO-3-HEXYLSULFANYL-PROPAN-2-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JKYLDTTWQQEIHX-UHFFFAOYSA-N
Smiles CCCCCCSCC(=O)C(F)(F)F
InChI
InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15F3OS
Molecular Weight 228.28
AlogP 3.71
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 42.37
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 54.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 54.6 - - -
Sus scrofa
- 54.3 - - -
Trichoplusia ni
- 31 - - -

Cross References

Resources Reference
ChEMBL CHEMBL440542
PubChem 10013998
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