chempirical

Pentachlorothioanisole

C7H3Cl5SCAS 1825-19-0296.41 g/mol

Open in Covalent MOL file
SClClClClCl
Aryl halideSulfide

Properties

Molecular formula
C7H3Cl5S
Molar mass
296.41 g/mol
Exact mass
293.8398 Da
Melting point
95–96 °C
logP
5.68Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
1825-19-0
SMILES
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey
LGZZJTIUEJNNKV-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3

Weigh it out

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

Names and synonyms

11 names
  • Benzene, 1,2,3,4,5-pentachloro-6-(methylthio)-
  • 1,2,3,4,5-Pentachloro-6-(methylthio)benzene
  • Methyl pentachlorophenyl sulfide
  • Pentachloro(methylthio)benzene
  • Methylthiopentachlorobenzene
  • Pentachlorophenyl methyl sulfide
  • PCTA
  • 1,2,3,4,5-Pentachloro-6-methylsulfanylbenzene
  • 1,2,3,4,5-Pentachloro-6-(methylsulfanyl)benzene
  • Sulfide, methyl pentachlorophenyl
  • Benzene, pentachloro(methylthio)-

Work with Pentachlorothioanisole

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

Bis(2,3,4,5,6-pentachlorophenyl) disulfide22441-21-050 % similar Octachloronaphthalene2234-13-133 % similar 1-Chloro-4-(methylthio)benzene123-09-132 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook