2-(tert-Butylsulfonyl)acetonitrile

C₆H₁₁NO₂SCAS 81536-18-7161.22 g/mol

Open in Covalent MOL file

Nitrile Sulfone

Properties

Molecular formula: C₆H₁₁NO₂S
Molar mass: 161.22 g/mol
Exact mass: 161.0510 Da
logP: 0.72Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% 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, 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

81536-18-7

SMILES

CC(C)(C)S(=O)(=O)CC#N

InChIKey

ZRCYCIRRPIYJOU-UHFFFAOYSA-N

InChI

InChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3

Weigh it out

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

Work with 2-(tert-Butylsulfonyl)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

(Methylsulfonyl)acetonitrile2274-42-244 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-933 % similar (Phenylsulfonyl)acetonitrile7605-28-933 % similar Pivaloylacetonitrile59997-51-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

S-Allylcysteine21593-77-1 L-5,5-Dimethylthiazolidine-4-carboxylic acid72778-00-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook