chempirical

1-Benzothiophene-2-carbaldehyde

C9H6OSCAS 3541-37-5162.21 g/mol

Open in Covalent MOL file
SO
Aldehyde

Properties

Molecular formula
C9H6OS
Molar mass
162.21 g/mol
Exact mass
162.0139 Da
logP
2.71Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
3541-37-5
SMILES
C1=CC=C2C(=C1)C=C(S2)C=O
InChIKey
NXSVNPSWARVMAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H

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Names and synonyms

1 names
  • Benzo[B]thiophene-2-carboxaldehyde

Work with 1-Benzothiophene-2-carbaldehyde

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-Methylbenzothiophene1195-14-845 % similar 2,5-Thiophenedicarboxaldehyde932-95-644 % similar 2-Acetylbenzothiophene22720-75-842 % similar Benzo[B]thiophene-2-carbonyl chloride39827-11-742 % similar Benzo[b]thiophene-2-carboxylic acid6314-28-942 % similar Benzo[b]thiophene-2-methanol17890-56-141 % similar 5-Phenyl-2-thiophenecarbaldehyde19163-21-441 % similar Anthracene-9-carbaldehyde642-31-941 % similar

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

Same formula

Benzo[b]thiophene-3-carboxaldehyde5381-20-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook