Thianthrene-1-boronic acid

C₁₂H₉BO₂S₂CAS 108847-76-3260.13 g/mol

Open in Covalent MOL file

Boronic acid Sulfide

Properties

Molecular formula: C₁₂H₉BO₂S₂
Molar mass: 260.13 g/mol
Exact mass: 260.0137 Da
logP: 1.98Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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 2-Ethylthiophenylboronic acid362045-33-846 % similar 2-Chlorophenylboronic acid3900-89-845 % similar Thianthrene92-85-344 % similar (2-Bromophenyl)boronic acid244205-40-142 % similar (2-Hydroxyphenyl)boronic acid89466-08-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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