2-(1-(Ethylsulfonyl)azetidin-3-ylidene)acetonitrile

C₇H₁₀N₂O₂SCAS 1187595-85-2186.23 g/mol

Open in Covalent MOL file

Alkene Nitrile Sulfonamide

Properties

Molecular formula: C₇H₁₀N₂O₂S
Molar mass: 186.23 g/mol
Exact mass: 186.0463 Da
logP: 0.10Crippen estimate
Polar surface area: 61.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed42.9% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation14.3% of notifiers
H319 Causes serious eye irritation14.3% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation14.3% of notifiers
H411 Toxic to aquatic life with long lasting effects14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

1187595-85-2

SMILES

CCS(=O)(=O)N1CC(=CC#N)C1

InChIKey

HQUIOHSYUKWGOM-UHFFFAOYSA-N

InChI

InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3

Weigh it out

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

Names and synonyms

4 names

2-[1-(Ethylsulfonyl)-3-azetidinylidene]acetonitrile
Acetonitrile, 2-[1-(ethylsulfonyl)-3-azetidinylidene]-
[1-(Ethylsulfonyl)azetidin-3-ylidene]acetonitrile
2-[1-(Ethanesulfonyl)azetidin-3-ylidene]acetonitrile

Work with 2-(1-(Ethylsulfonyl)azetidin-3-ylidene)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

1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine1153949-11-139 % similar 1-Ethylsulfonyl-piperazine62937-96-638 % similar 3-(Cyanomethylene)cyclobutanecarbonitrile1153949-98-432 % similar

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

Same formula

P-Toluenesulfonylhydrazide1576-35-8 Carbimazole22232-54-8 4,6-Dimethyl-2-(methylsulfonyl)pyrimidine35144-22-0 Ethyl 2-amino-4-thiazoleacetate53266-94-7 4-Amino-3-methylbenzenesulfonamide53297-70-4 3-Amino-4-methylbenzenesulfonamide6274-28-8 5-Amino-2-methylbenzenesulfonamide6973-09-7 Ethyl 2-amino-4-methylthiazole-5-carboxylate7210-76-6

Elsewhere

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