chempirical

2-[(2,5-Dichlorophenyl)thio]acetic acid

C8H6Cl2O2SCAS 6274-27-7237.09 g/mol

Open in Covalent MOL file
OHOSClCl
Aryl halideCarboxylic acidSulfide

Properties

Molecular formula
C8H6Cl2O2S
Molar mass
237.09 g/mol
Exact mass
235.9466 Da
Melting point
130 °C
logP
3.17Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
6274-27-7
SMILES
O=C(O)CSc1cc(Cl)ccc1Cl
InChIKey
DCXXCTCEJFBLPD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

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

Names and synonyms

7 names
  • Acetic acid, 2-[(2,5-dichlorophenyl)thio]-
  • Acetic acid, [(2,5-dichlorophenyl)thio]-
  • [(2,5-Dichlorophenyl)thio]acetic acid
  • NSC 36971
  • (2,5-Dichlorophenylsulfanyl)acetic acid
  • 2-[(2,5-Dichlorophenyl)sulfanyl]acetic acid
  • 2-(2,5-Dichlorophenyl)sulfanylacetic acid

Work with 2-[(2,5-Dichlorophenyl)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

2-[(8-Chloro-1-naphthalenyl)thio]acetic acid129-94-263 % similar 2-[(4-Chlorophenyl)thio]acetic acid3405-88-759 % similar 2,4-Dichlorophenylacetic acid19719-28-953 % similar 2,4-Dichlorophenoxyacetic acid94-75-749 % similar (Phenylthio)acetic acid103-04-849 % similar 2-[(Carboxymethyl)thio]benzoic acid135-13-748 % similar (3-Chlorophenyl)acetic acid1878-65-548 % similar 2,6-Dichlorophenylacetic acid6575-24-247 % similar

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

Elsewhere

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