2-Thenoylacetonitrile

C₇H₅NOSCAS 33898-90-7151.18 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₇H₅NOS
Molar mass: 151.18 g/mol
Exact mass: 151.0092 Da
logP: 1.84Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation13.3% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

33898-90-7

SMILES

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

InChIKey

XWWUQBHVRILEPB-UHFFFAOYSA-N

InChI

InChI=1S/C7H5NOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2

Weigh it out

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

Work with 2-Thenoylacetonitrile

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-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-658 % similar 1-(2-Thienyl)-1-propanone13679-75-958 % similar Benzoylacetonitrile614-16-456 % similar 1-(2-Thienyl)-1-butanone5333-83-554 % similar γ-Oxo-2-thiophenebutanoic acid4653-08-151 % similar 2-Octanoylthiophene30711-41-249 % similar Thenoyltrifluoroacetone326-91-049 % similar 2-Furoylacetonitrile31909-58-749 % similar

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

Same formula

Thieno(3,2-b)pyridin-7-ol107818-20-2 2-Mercaptobenzoxazole2382-96-9 Benzisothiazolinone2634-33-5 5-Acetylthiophene-2-carbonitrile88653-55-8 2-Benzothiazolinone934-34-9

Elsewhere

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