2-[(4-Methylphenyl)sulfanyl]acetic acid

C₉H₁₀O₂SCAS 3996-29-0182.24 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₉H₁₀O₂S
Molar mass: 182.24 g/mol
Exact mass: 182.0402 Da
logP: 2.17Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
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

3996-29-0

SMILES

CC1=CC=C(C=C1)SCC(=O)O

InChIKey

XCRDQVBOVYWDPH-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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Names and synonyms

1 names

4-Methyl phenyl thioacetic acid

Work with 2-[(4-Methylphenyl)sulfanyl]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

(Phenylthio)acetic acid103-04-867 % similar 2-[(4-Aminophenyl)thio]acetic acid104-18-764 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-464 % similar 2-[(4-Chlorophenyl)thio]acetic acid3405-88-764 % similar (4-Pyridylthio)acetic acid10351-19-661 % similar p-Tolylacetic acid622-47-955 % similar 3-(P-Tolyl)propionic acid1505-50-653 % similar 4-Methylbenzenebutanoic acid4521-22-650 % similar

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

Same formula

2-((Phenylmethyl)thio)acetic acid103-46-8 4-(Methylthio)benzeneacetic acid16188-55-9 (2-Propen-1-ylsulfonyl)benzene16212-05-8 Methyl 2-(phenylthio)acetate17277-58-6 o-(Methylthio)benzoic acid methyl ester3704-28-7 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid40133-07-1

Elsewhere

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