chempirical

Benzyl phenyl sulfide

C13H12SCAS 831-91-4200.30 g/mol

Open in Covalent MOL file
S
Sulfide

Properties

Molecular formula
C13H12S
Molar mass
200.30 g/mol
Exact mass
200.0660 Da
Melting point
43.5 °C
Boiling point
197 °C (at 27 Torr)
logP
3.98Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Identifiers

CAS number
831-91-4
SMILES
c1ccc(CSc2ccccc2)cc1
InChIKey
LKMCJXXOBRCATQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2

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Names and synonyms

10 names
  • Benzene, [(phenylmethyl)thio]-
  • Sulfide, benzyl phenyl
  • [(Phenylmethyl)thio]benzene
  • Phenyl benzyl sulfide
  • ((Benzyl)thio)benzene
  • NSC 56472
  • Benzyl phenyl thioether
  • [(Phenylthio)methyl]benzene
  • (Benzylsulfanyl)benzene
  • Benzyl(phenyl)sulfane

Work with Benzyl 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

Dibenzyl disulfide150-60-757 % similar 1,1′-[Methylenebis(thio)]bis[benzene]3561-67-957 % similar Dibenzyl sulfide538-74-957 % similar 1,2-Bis(phenylthio)ethane622-20-857 % similar Chlorbenside103-17-350 % similar 5-Benzylthio-1H-tetrazole21871-47-650 % similar Ethyl phenyl sulfide622-38-850 % similar [(Chloromethyl)thio]benzene7205-91-650 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook