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Home > Fluorides > 125647-99-6
125647-99-6 | 2-Propanone, 3-[(2,5-dimethylphenyl)thio]-1,1,1-trifluoro-
CAS No: 125647-99-6 Catalog No: AG000O9D MDL No:
Product Description
Catalog Number:
AG000O9D
Chemical Name:
2-Propanone, 3-[(2,5-dimethylphenyl)thio]-1,1,1-trifluoro-
CAS Number:
125647-99-6
Molecular Formula:
C11H11F3OS
Molecular Weight:
248.2646
IUPAC Name:
3-(2,5-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
InChI:
InChI=1S/C11H11F3OS/c1-7-3-4-8(2)9(5-7)16-6-10(15)11(12,13)14/h3-5H,6H2,1-2H3
InChI Key:
JKRYKEMMYIKOOZ-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)CSc1cc(C)ccc1C
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.048g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.263g/mol
Monoisotopic Mass:
248.048g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors. | Bioorganic & medicinal chemistry 20031117 |
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