chempirical

2-[(4-Aminophenyl)thio]acetic acid

C8H9NO2SCAS 104-18-7183.23 g/mol

Open in Covalent MOL file
H2NSOOH
Carboxylic acidPrimary amineSulfide

Properties

Molecular formula
C8H9NO2S
Molar mass
183.23 g/mol
Exact mass
183.0354 Da
Melting point
196–197 °C
logP
1.45Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Identifiers

CAS number
104-18-7
SMILES
Nc1ccc(SCC(=O)O)cc1
InChIKey
CTPIHHXCACYCIV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)

Weigh it out

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

Names and synonyms

12 names
  • Acetic acid, 2-[(4-aminophenyl)thio]-
  • Acetic acid, [(p-aminophenyl)thio]-
  • Acetic acid, [(4-aminophenyl)thio]-
  • [(p-Aminophenyl)thio]acetic acid
  • 4-Aminophenylthioacetic acid
  • p-Aminophenylmercaptoacetic acid
  • 4-Aminophenylmercaptoacetic acid
  • NSC 125376
  • NSC 43555
  • (4-Aminophenylsulfanyl)ethanoic acid
  • 2-(4-Aminophenylthio)acetic acid
  • 2-[(4-Aminophenyl)sulfanyl]acetic acid

Work with 2-[(4-Aminophenyl)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

Similar compounds

(Phenylthio)acetic acid103-04-867 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-464 % similar 2-[(4-Chlorophenyl)thio]acetic acid3405-88-764 % similar 2-(4-Pyridinylthio)acetic acid10351-19-661 % similar 3-(4-Aminophenyl)propionic acid2393-17-153 % similar 2-[(Carboxymethyl)thio]benzoic acid135-13-746 % similar P-Aminohippuric acid61-78-946 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-044 % similar

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

Elsewhere

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