4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde

C₁₄H₁₂OSCAS 221018-02-6228.31 g/mol

Open in Covalent MOL file

Aldehyde Sulfide

Properties

Molecular formula: C₁₄H₁₂OS
Molar mass: 228.31 g/mol
Exact mass: 228.0609 Da
logP: 3.89Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

221018-02-6

SMILES

CSc1ccc(-c2ccc(C=O)cc2)cc1

InChIKey

AIQQOUGEPPIVBV-UHFFFAOYSA-N

InChI

InChI=1S/C14H12OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3

Weigh it out

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

Names and synonyms

2 names

[1,1′-Biphenyl]-4-carboxaldehyde, 4′-(methylthio)-
4-(4-Methyl-2-thienyl)benzaldehyde

Work with 4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde

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

4-(Methylthio)benzaldehyde3446-89-788 % similar [1,1′-Biphenyl]-4,4′-dicarboxaldehyde66-98-863 % similar 1,3,5-Tris(4-formylphenyl)benzene118688-53-256 % similar 4'-Methylbiphenyl-4-carbaldehyde36393-42-755 % similar [1,1′-Biphenyl]-4-carboxaldehyde3218-36-854 % similar 4',4''',4''''',4'''''''-(Ethene-1,1,2,2-tetrayl)tetrakis(([1,1'-biphenyl]-4-carbaldehyde))1624970-54-250 % similar 4'-Methoxy-(1,1'-biphenyl)-4-carboxaldehyde52988-34-850 % similar 4'-Fluorobiphenyl-4-carbaldehyde60992-98-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-[4-(Phenylthio)phenyl]ethanone10169-55-8 1-(4-Methylphenyl)-3-(2-thienyl)-2-propen-1-one6028-89-3 3-(4-Methylthiophenyl)benzaldehyde728918-93-2

Elsewhere

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