4-(Ethylthio)benzeneboronic acid

C₈H₁₁BO₂SCAS 145349-76-4182.04 g/mol

Open in Covalent MOL file

Boronic acid Sulfide

Properties

Molecular formula: C₈H₁₁BO₂S
Molar mass: 182.04 g/mol
Exact mass: 182.0573 Da
logP: 0.48Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

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

Aggregated from 4 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

145349-76-4

SMILES

B(C1=CC=C(C=C1)SCC)(O)O

InChIKey

LMUASBOUSAMURX-UHFFFAOYSA-N

InChI

InChI=1S/C8H11BO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3

Weigh it out

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

Names and synonyms

1 names

4-Ethylthiophenylboronic acid

Work with 4-(Ethylthio)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

4-(Methylthio)phenylboronic acid98546-51-155 % similar 4-(Isopropylthio)benzeneboronic acid380427-38-350 % similar 1,4-Benzenediboronic acid4612-26-450 % similar Ethyl phenyl sulfide622-38-850 % similar (4-Ethylphenyl)boronic acid63139-21-950 % similar (4-Propylphenyl)boronic acid134150-01-948 % similar 4-Butylphenylboronic acid145240-28-445 % similar 4-Ethoxyphenylboronic acid22237-13-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethylthiophenylboronic acid362045-33-8

Elsewhere

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