chempirical

2,4,5-Trichlorobenzenethiol

C6H3Cl3SCAS 3773-14-6213.50 g/mol

Open in Covalent MOL file
HSClClCl
Aryl halideThiol

Properties

Molecular formula
C6H3Cl3S
Molar mass
213.50 g/mol
Exact mass
211.9021 Da
Melting point
118–120 °C
Boiling point
140–141 °C (at 13 Torr)
logP
3.94Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Identifiers

CAS number
3773-14-6
SMILES
Sc1cc(Cl)c(Cl)cc1Cl
InChIKey
JARIALSGFXECCH-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

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Names and synonyms

6 names
  • Benzenethiol, 2,4,5-trichloro-
  • Renacite II
  • 2,4,5-Trichlorothiophenol
  • 2,4,5-Trichlorophenylmercaptan
  • NSC 41933
  • 2,4,5-Trichlorobenzene-1-thiol

Work with 2,4,5-Trichlorobenzenethiol

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

1,2,4,5-Tetrachlorobenzene95-94-356 % similar 2,4-Dichlorobenzenethiol1122-41-450 % similar 2,5-Dichlorobenzenethiol5858-18-450 % similar 4-Chloro-1,3-benzenedithiol58593-78-550 % similar 2-Chlorobenzenethiol6320-03-250 % similar 2,3-Dichlorobenzenethiol17231-95-746 % similar 3,4-Dichlorobenzenethiol5858-17-342 % similar 2,6-Dichlorobenzenethiol24966-39-041 % similar

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

Elsewhere

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