Potassium [(cyanomethyl)thio]acetate

C₄H₄KNO₂SCAS 52069-54-2169.24 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile Sulfide

Properties

Molecular formula: C₄H₄KNO₂S
Molar mass: 169.24 g/mol
Exact mass: 168.9600 Da
logP: -4.00Crippen estimate
Polar surface area: 63.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

52069-54-2

SMILES

C(C#N)SCC(=O)[O-].[K+]

InChIKey

JSXUVPOJUSIVDQ-UHFFFAOYSA-M

InChI

InChI=1S/C4H5NO2S.K/c5-1-2-8-3-4(6)7;/h2-3H2,(H,6,7);/q;+1/p-1

Weigh it out

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

Work with Potassium [(cyanomethyl)thio]acetate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-[(Cyanomethyl)sulfanyl]acetic acid55817-29-3Free acid

Similar compounds

Sodium cyanoacetate1071-36-942 % similar Potassium fluoroacetate23745-86-038 % similar Potassium propanoate327-62-838 % similar Potassium thioglycolate34452-51-238 % similar Potassium phenylacetate13005-36-237 % similar Potassium N-phenylglycinate19525-59-833 % similar Potassium laurate10124-65-932 % similar Potassium palmitate2624-31-932 % similar

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

Elsewhere

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