4-(Isopropylthio)benzeneboronic acid

C₉H₁₃BO₂SCAS 380427-38-3196.07 g/mol

Open in Covalent MOL file

Boronic acid Sulfide

Properties

Molecular formula: C₉H₁₃BO₂S
Molar mass: 196.07 g/mol
Exact mass: 196.0729 Da
logP: 0.87Crippen 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 irritation66.7% of notifiers

Aggregated from 3 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

380427-38-3

SMILES

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

InChIKey

FYJDSWBEPMIWEC-UHFFFAOYSA-N

InChI

InChI=1S/C9H13BO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3

Weigh it out

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

Names and synonyms

1 names

4-Isopropylthiophenylboronic acid

Work with 4-(Isopropylthio)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-(Ethylthio)benzeneboronic acid145349-76-450 % similar 4-Isopropylphenylboronic acid16152-51-550 % similar 1,4-Benzenediboronic acid4612-26-450 % similar (4-Isobutylphenyl)boronic acid153624-38-545 % similar 4-Isopropoxybenzeneboronic acid153624-46-545 % similar Tolylboronic acid5720-05-845 % similar 4,4'-Biphenyldiboronic acid4151-80-844 % similar

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

Elsewhere

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