chempirical

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

C8H7ClO2SCAS 3405-88-7202.65 g/mol

Open in Covalent MOL file
OHOSCl
Aryl halideCarboxylic acidSulfide

Properties

Molecular formula
C8H7ClO2S
Molar mass
202.65 g/mol
Exact mass
201.9855 Da
Melting point
105 °C
logP
2.52Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
3405-88-7
SMILES
O=C(O)CSc1ccc(Cl)cc1
InChIKey
YPKLXLYGMAWXDO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

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Names and synonyms

13 names · show all
  • Acetic acid, 2-[(4-chlorophenyl)thio]-
  • Acetic acid, [(p-chlorophenyl)thio]-
  • Acetic acid, [(4-chlorophenyl)thio]-
  • [(p-Chlorophenyl)thio]acetic acid
  • WR 5994
  • 2-(p-Chlorophenylthio)acetic acid
  • W 2683
  • p-Chlorophenylmercaptoacetic acid
  • [(4-Chlorophenyl)thio]acetic acid
  • S-(p-Chlorophenyl)mercaptoacetic acid
  • NSC 33051
  • 2-[(4-Chlorophenyl)sulfanyl]acetic acid
  • 2-(4-Chlorophenyl)sulfanylacetic acid

Work with 2-[(4-Chlorophenyl)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-Aminophenyl)thio]acetic acid104-18-764 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-464 % similar 2-(4-Pyridinylthio)acetic acid10351-19-661 % similar 2-[(2,5-Dichlorophenyl)thio]acetic acid6274-27-759 % similar 1-[(4-Chlorophenyl)thio]-2-propanone25784-83-259 % similar (4-Chlorophenyl)acetic acid1878-66-655 % similar 4-Chlorophenoxyacetic acid122-88-350 % similar

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

Elsewhere

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