chempirical

3-(Methylthio)benzeneboronic acid

C7H9BO2SCAS 128312-11-8168.02 g/mol

Open in Covalent MOL file
BSHOHO
Boronic acidSulfide

Properties

Molecular formula
C7H9BO2S
Molar mass
168.02 g/mol
Exact mass
168.0416 Da
logP
0.09Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
128312-11-8
SMILES
B(C1=CC(=CC=C1)SC)(O)O
InChIKey
TYVPOLHSKGEXIH-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3

Weigh it out

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

Names and synonyms

1 names
  • 3-(Methylthio)phenylboronic acid

Work with 3-(Methylthio)benzeneboronic 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

3-Methylphenylboronic acid17933-03-857 % similar 1-Chloro-3-(methylthio)benzene4867-37-248 % similar 1-Fluoro-3-(methylthio)benzene658-28-648 % similar 3-Fluorophenylboronic acid768-35-448 % similar (3-Hydroxyphenyl)boronic acid87199-18-648 % similar (3-Methoxyphenyl)boronic acid10365-98-747 % similar 3-(Trimethylsilyl)phenylboronic acid177171-16-347 % similar 3-Iodothioanisole130416-73-847 % similar

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

Same formula

2-Methylsulfanylphenylboronic acid168618-42-6 4-(Methylthio)phenylboronic acid98546-51-1

Elsewhere

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