2-[(Phenylmethyl)thio]acetic acid

C₉H₁₀O₂SCAS 103-46-8182.24 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid Sulfide

Properties

Molecular formula: C₉H₁₀O₂S
Molar mass: 182.24 g/mol
Exact mass: 182.0402 Da
Melting point: 61 °C
logP: 2.00Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Identifiers

CAS number

103-46-8

SMILES

O=C(O)CSCc1ccccc1

InChIKey

AWLVTQRRKPBQEQ-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Acetic acid, 2-[(phenylmethyl)thio]-
Acetic acid, (benzylthio)-
Acetic acid, [(phenylmethyl)thio]-
S-Benzylthioglycolic acid
Carboxymethyl benzyl sulfide
(Benzylthio)acetic acid
S-Benzylmercaptoacetic acid
NSC 26553
2-(Benzylthio)acetic acid
2-(Benzylsulfanyl)acetic acid
2-Benzylsulfanylacetic acid

Work with 2-[(Phenylmethyl)thio]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

Same formula

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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