4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)thiomorpholine 1,1-dioxide

C₁₇H₂₆BNO₄SCAS 1092563-25-1351.27 g/mol

Open in Covalent MOL file

Boronic ester Sulfone Tertiary amine

Properties

Molecular formula: C₁₇H₂₆BNO₄S
Molar mass: 351.27 g/mol
Exact mass: 351.1676 Da
logP: 1.22Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1092563-25-1

SMILES

CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2)OC1(C)C

InChIKey

PZWLWAYUUJLSJL-UHFFFAOYSA-N

InChI

InChI=1S/C17H26BNO4S/c1-16(2)17(3,4)23-18(22-16)15-7-5-14(6-8-15)13-19-9-11-24(20,21)12-10-19/h5-8H,9-13H2,1-4H3

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Names and synonyms

2 names

4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide
Thiomorpholine, 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-, 1,1-dioxide

Work with 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)thiomorpholine 1,1-dioxide

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-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine364794-79-667 % similar 4-Benzylthiomorpholine 1,1-dioxide26475-66-151 % similar 2-(4-(Bromomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane138500-85-349 % similar 4-(Hydroxymethyl)benzeneboronic acid pinacol ester302348-51-249 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-149 % similar N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline171364-78-647 % similar Ethyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate859169-20-346 % similar Phenylacetic acid-4-boronic acid pinacol ester797755-07-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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