chempirical

4-(Methylthio)benzyl chloride

C8H9ClSCAS 874-87-3172.67 g/mol

Open in Covalent MOL file
SCl
Alkyl halideSulfide

Properties

Molecular formula
C8H9ClS
Molar mass
172.67 g/mol
Exact mass
172.0113 Da
Boiling point
145 °C (at 17 Torr)
logP
3.15Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
874-87-3
SMILES
CSc1ccc(CCl)cc1
InChIKey
VWVZFHRDLPHBEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3

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Names and synonyms

8 names
  • Benzene, 1-(chloromethyl)-4-(methylthio)-
  • Sulfide, α-chloro-p-tolyl methyl
  • 1-(Chloromethyl)-4-(methylthio)benzene
  • p-(Methylthio)benzyl chloride
  • 4-(Chloromethyl)thioanisole
  • 1-Chloromethyl-4-methylthiobenzene
  • 1-Chloromethyl-4-methylsulfanylbenzene
  • 4-(Methylsulfanyl)benzyl chloride

Work with 4-(Methylthio)benzyl chloride

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

Xylylene dichloride623-25-657 % similar 4-(Methylthio)benzenemethanol3446-90-056 % similar 4-Methylbenzyl chloride104-82-550 % similar 1-Chloro-4-(methylthio)benzene123-09-150 % similar 4-Ethylbenzyl chloride1467-05-650 % similar 4,4′-Bis(chloromethyl)biphenyl1667-10-350 % similar 4-Fluorophenyl methyl sulfide371-15-350 % similar 4-(Methylthio)benzeneacetonitrile38746-92-850 % similar

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

Same formula

2-Chloroethyl phenyl sulfide5535-49-9 1-Chloro-2-methyl-3-(methylthio)benzene82961-52-2

Elsewhere

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