chempirical

Thianthrene-1-boronic acid

C12H9BO2S2CAS 108847-76-3260.13 g/mol

Open in Covalent MOL file
BSSOHHO
Boronic acidSulfide

Properties

Molecular formula
C12H9BO2S2
Molar mass
260.13 g/mol
Exact mass
260.0137 Da
logP
1.98Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Identifiers

CAS number
108847-76-3
SMILES
B(C1=C2C(=CC=C1)SC3=CC=CC=C3S2)(O)O
InChIKey
FZEWPLIHPXGNTB-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H

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

Names and synonyms

1 names
  • 1-Thianthrenylboronic Acid (contains varying amounts of Anhydride)

Work with Thianthrene-1-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

B-4-Phenoxathiinylboronic acid100124-07-053 % similar 2-Methylsulfanylphenylboronic acid168618-42-650 % similar 1-Naphthylboronic acid13922-41-348 % similar Thianthrene92-85-344 % similar 2-Methylphenylboronic acid16419-60-641 % similar B-(2-Aminophenyl)boronic acid5570-18-341 % similar Dibenzofuran-4-boronic acid100124-06-941 % similar 4-Dibenzothiopheneboronic acid108847-20-741 % similar

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

Elsewhere

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