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

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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 3-Oxocyclobutane-1-carbonitrile20249-16-532 % similar tert-Butyl 3-Cyano-4-oxo-pyrrolidine-1-carboxylate175463-32-832 % similar Ethyl 2,3-dicyanopropionate40497-11-831 % similar tert-Butyl 3-cyano-4-oxopiperidine-1-carboxylate914988-10-630 % similar 3-Cyclopropyl-3-oxopropanenitrile118431-88-230 % similar 4-Oxocyclohexane-1-carbonitrile34916-10-430 % 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-Methyl-1,3-thiazole-4-carbaldehyde20949-84-2 2-Acetylthiazole24295-03-2 Thiophene-2-aldoxime29683-84-9 2-Thiophenecarboxamide5813-89-8 4-Methylthiazole-5-carboxaldehyde82294-70-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook