chempirical

2-[(Carboxymethyl)thio]benzoic acid

C9H8O4SCAS 135-13-7212.22 g/mol

Open in Covalent MOL file
OHOSOOH
Carboxylic acidSulfide

Properties

Molecular formula
C9H8O4S
Molar mass
212.22 g/mol
Exact mass
212.0143 Da
Melting point
215 °C
logP
1.56Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Identifiers

CAS number
135-13-7
SMILES
O=C(O)CSc1ccccc1C(=O)O
InChIKey
GMBZSYUPMWCDGK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

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Names and synonyms

8 names
  • Benzoic acid, 2-[(carboxymethyl)thio]-
  • Benzoic acid, o-[(carboxymethyl)thio]-
  • Benzoic acid, o-(carboxymethylmercapto)-
  • o-[(Carboxymethyl)thio]benzoic acid
  • (o-Carboxyphenylthio)acetic acid
  • NSC 379
  • NSC 5347
  • 2-[(Carboxymethyl)sulfanyl]benzoic acid

Work with 2-[(Carboxymethyl)thio]benzoic 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

2,2′-Dithiodibenzoic acid119-80-261 % similar (Phenylthio)acetic acid103-04-856 % similar 2-(Methylthio)benzoic acid3724-10-556 % similar Homophthalic acid89-51-054 % similar N-(2-Carboxyphenyl)glycine612-42-054 % similar Phthalic acid88-99-352 % similar 2-[(8-Chloro-1-naphthalenyl)thio]acetic acid129-94-250 % similar 2-(Carboxymethoxy)benzoic acid635-53-050 % similar

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

Elsewhere

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