chempirical

(1-Benzothiophen-3-yl)boronic acid

C8H7BO2SCAS 113893-08-6178.01 g/mol

Open in Covalent MOL file
BSHOHO
Boronic acid

Properties

Molecular formula
C8H7BO2S
Molar mass
178.01 g/mol
Exact mass
178.0260 Da
logP
0.58Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Identifiers

CAS number
113893-08-6
SMILES
B(C1=CSC2=CC=CC=C12)(O)O
InChIKey
QVANIYYVZZLQJP-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H

Weigh it out

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

Names and synonyms

1 names
  • Benzothiophene-3-boronic acid

Work with (1-Benzothiophen-3-yl)boronic acid

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-Dibenzothiopheneboronic acid108847-20-750 % similar 1-Naphthylboronic acid13922-41-345 % similar 3-Methylbenzothiophene1455-18-145 % similar (4-Methyl-1-naphthalene)boronic acid103986-53-441 % similar B-(4-Fluoro-1-naphthalenyl)boronic acid182344-25-841 % similar Benzo[B]thiophene-3-carboxaldehyde5381-20-441 % similar B-[2-(9H-Carbazol-9-yl)phenyl]boronic acid1189047-28-639 % similar Benzo[B]thiophene-3-acetic acid1131-09-538 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook