chempirical

2-Chloroethyl phenyl sulfide

C8H9ClSCAS 5535-49-9172.67 g/mol

Open in Covalent MOL file
ClS
Alkyl halideSulfide

Properties

Molecular formula
C8H9ClS
Molar mass
172.67 g/mol
Exact mass
172.0113 Da
Density
1.182 g/mL (at 23.5 °C)
Boiling point
144.5 °C (at 26 Torr)
logP
3.02Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Identifiers

CAS number
5535-49-9
SMILES
ClCCSc1ccccc1
InChIKey
QDXIHHOPZFCEAP-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

Weigh it out

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

Names and synonyms

10 names
  • Benzene, [(2-chloroethyl)thio]-
  • Sulfide, 2-chloroethyl phenyl
  • [(2-Chloroethyl)thio]benzene
  • 2-(Phenylthio)ethyl chloride
  • 1-Chloro-2-(phenylthio)ethane
  • Phenyl half-mustard
  • NSC 45458
  • [(2-Chloroethyl)sulfanyl]benzene
  • 2-Chloroethylsulfanylbenzene
  • 2-Chloroethyl-phenylsulfane

Work with 2-Chloroethyl phenyl sulfide

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-Bis(phenylthio)ethane622-20-867 % similar [(Chloromethyl)thio]benzene7205-91-658 % similar 2-(Phenylthio)ethanol699-12-754 % similar 1,1′-[Methylenebis(thio)]bis[benzene]3561-67-952 % similar Ethyl phenyl sulfide622-38-846 % similar Benzyl phenyl sulfide831-91-446 % similar Phenylethyl chloride622-24-244 % similar 2-(Phenylthio)acetonitrile5219-61-443 % similar

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

Same formula

1-Chloro-2-methyl-3-(methylthio)benzene82961-52-2 4-(Methylthio)benzyl chloride874-87-3

Elsewhere

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