α-[(Acetylthio)methyl]-4-methyl-γ-oxobenzenebutanoic acid

C₁₄H₁₆O₄SCAS 101973-77-7280.34 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone Sulfide

Properties

Molecular formula: C₁₄H₁₆O₄S
Molar mass: 280.34 g/mol
Exact mass: 280.0769 Da
Melting point: 97 °C
logP: 2.55Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6

Identifiers

CAS number

101973-77-7

SMILES

CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O

InChIKey

YRSSFEUQNAXQMX-UHFFFAOYSA-N

InChI

InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)

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Names and synonyms

4 names

Benzenebutanoic acid, α-[(acetylthio)methyl]-4-methyl-γ-oxo-
KE 298
Esonarimod
2-Acetylthiomethyl-3-(4-methylbenzoyl)propionic acid

Work with α-[(Acetylthio)methyl]-4-methyl-γ-oxobenzenebutanoic 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

3-(Acetylthio)-2-methylpropanoic acid33325-40-547 % similar D-β-Acetylthioisobutyric acid76497-39-747 % similar 4-Methylphenacyl bromide619-41-042 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-942 % similar (-)-Di-P-toluoyl-L-tartaric acid32634-66-540 % similar (+)-Di-P-toluoyl-D-tartaric acid32634-68-740 % similar 4′-Methylpropiophenone5337-93-940 % similar N,S-Diacetylcysteine18725-37-639 % similar

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

Elsewhere

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