chempirical

4-(Phenylthio)benzaldehyde

C13H10OSCAS 1208-88-4214.28 g/mol

Open in Covalent MOL file
OS
AldehydeSulfide

Properties

Molecular formula
C13H10OS
Molar mass
214.28 g/mol
Exact mass
214.0452 Da
Melting point
53–54 °C
Boiling point
136–138 °C (at 0.1 Torr)
logP
3.65Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
1208-88-4
SMILES
O=Cc1ccc(Sc2ccccc2)cc1
InChIKey
VDNBWBPUFMZCEW-UHFFFAOYSA-N
InChI
InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H

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Names and synonyms

4 names
  • Benzaldehyde, 4-(phenylthio)-
  • Benzaldehyde, p-(phenylthio)-
  • 4-Formyldiphenyl sulfide
  • 4-Phenylsulfanylbenzaldehyde

Work with 4-(Phenylthio)benzaldehyde

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

Benzaldehyde100-52-761 % similar [1,1′-Biphenyl]-4-carboxaldehyde3218-36-858 % similar 1,4-Benzenedicarboxaldehyde623-27-855 % similar 4-(Methylthio)benzaldehyde3446-89-754 % similar 4-Phenoxybenzaldehyde67-36-752 % similar 4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde221018-02-648 % similar [1,1′-Biphenyl]-4,4′-dicarboxaldehyde66-98-848 % similar 4-(Benzyloxy)benzaldehyde4397-53-944 % similar

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

Elsewhere

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