chempirical

4-Chloro-1,3-benzenedithiol

C6H5ClS2CAS 58593-78-5176.68 g/mol

Open in Covalent MOL file
HSClSH
Aryl halideThiol

Properties

Molecular formula
C6H5ClS2
Molar mass
176.68 g/mol
Exact mass
175.9521 Da
Boiling point
145–146 °C (at NaN Torr)
logP
2.92Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
0

Identifiers

CAS number
58593-78-5
SMILES
Sc1ccc(Cl)c(S)c1
InChIKey
HCDLDZCJYMCKQH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H

Weigh it out

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

Names and synonyms

3 names
  • 1,3-Benzenedithiol, 4-chloro-
  • 4-Chloro-m-benzenedithiol
  • 4-Chloro-3-mercaptothiophenol

Work with 4-Chloro-1,3-benzenedithiol

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

3,4-Dichlorobenzenethiol5858-17-365 % similar 2,5-Dichlorobenzenethiol5858-18-460 % similar 2-Chlorobenzenethiol6320-03-254 % similar 2,4,5-Trichlorobenzenethiol3773-14-650 % similar 3-Chloro-4-fluorobenzenethiol60811-23-650 % similar 2,3-Dichlorobenzenethiol17231-95-744 % similar 1,3-Benzenedithiol626-04-043 % similar 2,4-Dichlorobenzenethiol1122-41-443 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook