3-Methylbenzo[B]thiophene-2-carboxaldehyde

C₁₀H₈OSCAS 22053-74-3176.23 g/mol

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Properties

Molecular formula: C₁₀H₈OS
Molar mass: 176.23 g/mol
Exact mass: 176.0296 Da
logP: 3.02Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

22053-74-3

SMILES

CC1=C(SC2=CC=CC=C12)C=O

InChIKey

DRZGHNXLEQHVHB-UHFFFAOYSA-N

InChI

InChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3

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Names and synonyms

1 names

3-Methylbenzo(b)thiophene-2-carboxaldehyde

Work with 3-Methylbenzo[B]thiophene-2-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

2-Acetyl-3-methylbenzo[B]thiophene18781-31-247 % similar Dibenzo[B,D]thiophene-4-carbaldehyde23985-81-146 % similar 3-Methylbenzo[B]thiophene-2-acetic acid1505-52-843 % similar Benzo[B]thiophene-3-carboxaldehyde5381-20-442 % similar Dibenzothiophene132-65-041 % similar Thioxanthone492-22-839 % similar 9,10-Anthracenedicarboxaldehyde7044-91-939 % similar 9,10-Dimethylanthracene781-43-138 % similar

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

Same formula

2-Acetylbenzothiophene22720-75-8 3-Acetylbenzothiophene26168-40-1

Elsewhere

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