3-(4-Methylthiophenyl)benzaldehyde

C14H12OSCAS 728918-93-2228.31 g/mol

Open in Covalent MOL file
SO
AldehydeSulfide

Properties

Molecular formula
C14H12OS
Molar mass
228.31 g/mol
Exact mass
228.0609 Da
logP
3.89Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
728918-93-2
SMILES
CSC1=CC=C(C=C1)C2=CC=CC(=C2)C=O
InChIKey
ASQLNFOWAVDPFB-UHFFFAOYSA-N
InChI
InChI=1S/C14H12OS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3

Weigh it out

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Names and synonyms

1 names
  • 4'-Methylsulfanyl-biphenyl-3-carbaldehyde

Work with 3-(4-Methylthiophenyl)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

3-(4-Methylphenyl)benzaldehyde116470-54-363 % similar [1,1′-Biphenyl]-3-carboxaldehyde1204-60-063 % similar 4'-Chlorobiphenyl-3-carbaldehyde139502-80-060 % similar 4-(Methylthio)benzaldehyde3446-89-759 % similar 3-(4-Fluorophenyl)benzaldehyde164334-74-158 % similar 4'-Methoxy-[1,1'-biphenyl]-3-carbaldehyde118350-17-758 % similar 3′,4′-Dimethyl[1,1′-biphenyl]-3-carboxaldehyde343604-07-957 % similar 3-(Pyridin-4-yl)benzaldehyde208190-04-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-[4-(Phenylthio)phenyl]ethanone10169-55-8 4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde221018-02-6 1-(4-Methylphenyl)-3-(2-thienyl)-2-propen-1-one6028-89-3

Elsewhere

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