(Methylsulfonyl)acetonitrile

C₃H₅NO₂SCAS 2274-42-2119.14 g/mol

Open in Covalent MOL file

Nitrile Sulfone

Properties

Molecular formula: C₃H₅NO₂S
Molar mass: 119.14 g/mol
Exact mass: 119.0041 Da
Melting point: 83.5–84.5 °C
logP: -0.45Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed93.9% of notifiers
H312 Harmful in contact with skin93.9% of notifiers
H332 Harmful if inhaled93.9% of notifiers

Aggregated from 49 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

2274-42-2

SMILES

CS(=O)(=O)CC#N

InChIKey

FOTRKCAZUSJCQD-UHFFFAOYSA-N

InChI

InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3

Weigh it out

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

Names and synonyms

6 names

Acetonitrile, 2-(methylsulfonyl)-
Acetonitrile, (methylsulfonyl)-
2-(Methylsulfonyl)acetonitrile
Methanesulfonylacetonitrile
NSC 207832
2-Methanesulfonylacetonitrile

Work with (Methylsulfonyl)acetonitrile

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

2-(tert-Butylsulfonyl)acetonitrile81536-18-744 % similar (Phenylsulfonyl)acetonitrile7605-28-937 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-936 % similar 2-(Methylsulfonyl)ethanol15205-66-035 % similar Alpha-(Methylsulphonyl)toluene3112-90-134 % similar 2-(4-Bromobenzenesulfonyl)acetonitrile126891-45-032 % similar 4-Chlorophenylsulfonylacetonitrile1851-09-832 % similar (4-Fluorobenzenesulfonyl)acetonitrile32083-66-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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