chempirical

Benzo[B]thiophene-3-carboxaldehyde

C9H6OSCAS 5381-20-4162.21 g/mol

Open in Covalent MOL file
OS
Aldehyde

Properties

Molecular formula
C9H6OS
Molar mass
162.21 g/mol
Exact mass
162.0139 Da
Melting point
58 °C
Boiling point
149–150 °C (at 10 Torr)
logP
2.71Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
5381-20-4
SMILES
O=Cc1csc2ccccc12
InChIKey
WDJLPQCBTBZTRH-UHFFFAOYSA-N
InChI
InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H

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Names and synonyms

9 names
  • 3-Formylbenzo[b]thiophene
  • 3-Thianaphthenecarboxaldehyde
  • 3-Benzothiophenecarboxaldehyde
  • Benzo[b]thiophene-3-aldehyde
  • 1-Benzothiophene-3-carboxaldehyde
  • NSC 18872
  • Thianaphtene-3-carboxaldehyde
  • 3-Formylbenzothiophene
  • 1-Benzothiophene-3-carbaldehyde

Work with Benzo[B]thiophene-3-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

3-Methylbenzothiophene1455-18-145 % similar 4-Quinolinecarboxaldehyde4363-93-344 % similar 9,10-Anthracenedicarboxaldehyde7044-91-943 % similar 9-Phenanthrenecarboxaldehyde4707-71-542 % similar Benzo[B]thiophene-3-sulfonyl chloride18494-87-642 % similar (1-Benzothiophen-3-yl)boronic acid113893-08-641 % similar 1-Bromo-2-naphthalenecarboxaldehyde3378-82-339 % similar 2-Bromobenzaldehyde6630-33-739 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook