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Home > Fluorides > 133311-65-6
133311-65-6 | 2-Propanone, 1,1,1-trifluoro-3-(hexylthio)-
CAS No: 133311-65-6 Catalog No: AG0014LB MDL No:
Product Description
Catalog Number:
AG0014LB
Chemical Name:
2-Propanone, 1,1,1-trifluoro-3-(hexylthio)-
CAS Number:
133311-65-6
Molecular Formula:
C9H15F3OS
Molecular Weight:
228.2750
IUPAC Name:
1,1,1-trifluoro-3-hexylsulfanylpropan-2-one
InChI:
InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
InChI Key:
JKYLDTTWQQEIHX-UHFFFAOYSA-N
SMILES:
CCCCCCSCC(=O)C(F)(F)F
Properties
Complexity:
168
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.08g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.273g/mol
Monoisotopic Mass:
228.08g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis. | Bioorganic & medicinal chemistry 20090101 |
| Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hydrolase (FAAH). | Bioorganic & medicinal chemistry 20080215 |
| Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors. | Bioorganic & medicinal chemistry 20031117 |
| Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors. | Journal of medicinal chemistry 20021205 |
| Synthesis of new carboxylesterase inhibitors and evaluation of potency and water solubility. | Chemical research in toxicology 20011201 |
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