2-Pyridinesulfonylacetonitrile

C₇H₆N₂O₂SCAS 170449-34-0182.20 g/mol

Open in Covalent MOL file

Nitrile Sulfone

Properties

Molecular formula: C₇H₆N₂O₂S
Molar mass: 182.20 g/mol
Exact mass: 182.0150 Da
logP: 0.38Crippen estimate
Polar surface area: 70.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

170449-34-0

SMILES

C1=CC=NC(=C1)S(=O)(=O)CC#N

InChIKey

SAKACXZDAJXBCI-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2O2S/c8-4-6-12(10,11)7-3-1-2-5-9-7/h1-3,5H,6H2

Weigh it out

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

Work with 2-Pyridinesulfonylacetonitrile

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

Fluoromethyl 2-pyridyl sulfone1365765-53-259 % similar (Phenylsulfonyl)acetonitrile7605-28-955 % similar Thiophene-2-sulfonylacetonitrile175137-62-947 % similar Pyridine-2-sulfonic acid15103-48-746 % similar Pyridine-2-sulfonyl chloride66715-65-946 % similar Pyridine-2-sulfonyl fluoride878376-35-346 % similar 2-(4-Bromobenzenesulfonyl)acetonitrile126891-45-045 % similar 4-Chlorophenylsulfonylacetonitrile1851-09-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

p-Cyanobenzenesulphonamide3119-02-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook