Thiophene-2-sulfonylacetonitrile

C₆H₅NO₂S₂CAS 175137-62-9187.23 g/mol

Open in Covalent MOL file

Nitrile Sulfone

Properties

Molecular formula: C₆H₅NO₂S₂
Molar mass: 187.23 g/mol
Exact mass: 186.9762 Da
logP: 1.05Crippen estimate
Polar surface area: 57.9 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
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 5 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

175137-62-9

SMILES

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

InChIKey

JWLFPYPXODBUFB-UHFFFAOYSA-N

InChI

InChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2

Weigh it out

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

Work with Thiophene-2-sulfonylacetonitrile

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

(Phenylsulfonyl)acetonitrile7605-28-955 % similar 2-Pyridinesulfonylacetonitrile170449-34-047 % similar 2-Thiophenesulfonamide6339-87-347 % similar 2-(4-Bromobenzenesulfonyl)acetonitrile126891-45-045 % similar 4-Chlorophenylsulfonylacetonitrile1851-09-845 % similar (4-Fluorobenzenesulfonyl)acetonitrile32083-66-245 % similar 2-Thenoylacetonitrile33898-90-745 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-945 % similar

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

Elsewhere

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