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

C₁₃H₁₀F₃NO₂SCAS 175203-42-6301.28 g/mol

Open in Covalent MOL file

Alkyl halide Ester Sulfide

Properties

Molecular formula: C₁₃H₁₀F₃NO₂S
Molar mass: 301.28 g/mol
Exact mass: 301.0384 Da
logP: 3.52Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate212755-77-639 % similar Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-737 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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