5-Fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid

C₂₀H₁₇FO₂SCAS 32004-67-4340.41 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₂₀H₁₇FO₂S
Molar mass: 340.41 g/mol
Exact mass: 340.0933 Da
logP: 5.35Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed97.6% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.6% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P405, P501

Identifiers

CAS number

32004-67-4

SMILES

CSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1

InChIKey

LFWHFZJPXXOYNR-UHFFFAOYSA-N

InChI

InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)

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Names and synonyms

3 names

1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-
Indene-3-acetic acid, 5-fluoro-2-methyl-1-[p-(methylthio)benzylidene]-
5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid

Work with 5-Fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid

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

Sulindac38194-50-271 % similar 5-Fluoro-2-methylindene-3-acetic acid32004-66-346 % similar 4-(Methylthio)benzeneacetic acid16188-55-938 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-436 % similar 2-(Carboxymethyl)-5-fluorobenzoic acid583880-95-935 % similar 3-(2',4'-Difluorobenzoyl)propionic acid110931-77-634 % similar 4-Fluorophenyl methyl sulfide371-15-334 % similar 4-Fluorophthalic acid320-97-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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