1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Ketones

Organic compounds

Organooxygen compounds

Carbonyl compounds

Ketones

Calculated Property

kind Value Source
logP 4.68 ALOGPS
logS -5.3 ALOGPS
Water Solubility 1.16e-03 g/l ALOGPS
logP 4.85 ChemAxon
IUPAC Name 1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one ChemAxon
Traditional IUPAC Name 1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one ChemAxon
Molecular Weight 256.328 ChemAxon
Monoisotopic Weight 256.110870535 ChemAxon
SMILES CCCCCCCCSCC(=O)C(F)(F)F ChemAxon
Molecular Formula C11H19F3OS ChemAxon
InChI InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3 ChemAxon
InChIKey InChIKey=WMQHRXUKAYSPPK-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 17.07 ChemAxon
Refractivity 62.01 ChemAxon
Polarizability 26.5 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 1 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest acidic) 12.48 ChemAxon
pKa (strongest basic) -9.7 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Putative inactive carboxylesterase 4 : in Human