chempirical

Methyl 2-[2-(trifluoromethyl)quinolin-4-yl thio]-acetate

C13H10F3NO2SCAS 175203-42-6301.28 g/mol

Open in Covalent MOL file
OOSNFFF
Alkyl halideEsterSulfide

Properties

Molecular formula
C13H10F3NO2S
Molar mass
301.28 g/mol
Exact mass
301.0384 Da
logP
3.52Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
175203-42-6
SMILES
COC(=O)CSC1=CC(=NC2=CC=CC=C21)C(F)(F)F
InChIKey
AGLNLBXMPKNXDP-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F3NO2S/c1-19-12(18)7-20-10-6-11(13(14,15)16)17-9-5-3-2-4-8(9)10/h2-6H,7H2,1H3

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Names and synonyms

1 names
  • Methyl 2-((2-(trifluoromethyl)quinolin-4-yl)thio)acetate

Work with Methyl 2-[2-(trifluoromethyl)quinolin-4-yl thio]-acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-(phenylthio)acetate17277-58-645 % similar 4-Chloro-2-(trifluoromethyl)quinoline1701-24-243 % similar Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate212755-77-639 % similar 4-(Trifluoromethyl)-2-quinolinecarboxylic acid588702-67-436 % similar Methyl 1-naphthylacetate2876-78-035 % similar Methyl phenylacetate101-41-733 % similar Methyl (methylthio)acetate16630-66-333 % similar Methyl 6-(trifluoromethyl)nicotinate221313-10-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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