3-OCTYLTHIO-1,1,1-TRIFLUOROPROPAN-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 WMQHRXUKAYSPPK-UHFFFAOYSA-N
Smiles CCCCCCCCSCC(=O)C(F)(F)F
InChI
InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19F3OS
Molecular Weight 256.33
AlogP 4.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 42.37
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 36.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 37.2 - - -
Sus scrofa
- 36.8 - - -
Trichoplusia ni
- 1.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL89506
PDB TFC
PubChem 146089
SureChEMBL SCHEMBL4224604
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