4-Cyano-3-tetrahydrothiophenone

C₅H₅NOSCAS 16563-14-7127.16 g/mol

Open in Covalent MOL file

Ketone Nitrile Sulfide

Properties

Molecular formula: C₅H₅NOS
Molar mass: 127.16 g/mol
Exact mass: 127.0092 Da
logP: 0.44Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Identifiers

CAS number

16563-14-7

SMILES

C1C(C(=O)CS1)C#N

InChIKey

OHPSBDAUCJNDHP-UHFFFAOYSA-N

InChI

InChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2

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Names and synonyms

1 names

4-Oxothiolane-3-carbonitrile

Work with 4-Cyano-3-tetrahydrothiophenone

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-Oxocyclopentanecarbonitrile2941-29-945 % similar Methyl tetrahydro-4-oxo-3-thiophenecarboxylate2689-68-140 % similar tert-Butyl 3-cyano-4-oxo-1-pyrrolidine carboxylate175463-32-832 % similar Ethyl 2,3-dicyanopropionate40497-11-831 % similar 3-Cyclopropyl-3-oxopropanenitrile118431-88-230 % similar

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

Same formula

2-Methylthiazole-5-carbaldehyde1003-60-7 2-Mercaptopyridine N-oxide1121-31-9 4-Methyl-1,3-thiazole-2-carbaldehyde13750-68-0 2-Acetylthiazole24295-03-2 Thiophene-2-aldoxime29683-84-9 2-Thiophenecarboxamide5813-89-8 4-Methyl-5-thiazolecarboxaldehyde82294-70-0

Elsewhere

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