2-[(Cyanomethyl)sulfanyl]acetic acid

C₄H₅NO₂SCAS 55817-29-3131.15 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile Sulfide

Properties

Molecular formula: C₄H₅NO₂S
Molar mass: 131.15 g/mol
Exact mass: 131.0041 Da
logP: 0.33Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 3
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

55817-29-3

SMILES

C(C#N)SCC(=O)O

InChIKey

JRRFRAHROZUYJH-UHFFFAOYSA-N

InChI

InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)

Weigh it out

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

Names and synonyms

1 names

2-(Cyanomethylthio)acetic acid

Work with 2-[(Cyanomethyl)sulfanyl]acetic acid

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.

Potassium [(cyanomethyl)thio]acetate52069-54-2Salt

Similar compounds

Thiodiglycolic acid123-93-358 % similar 2,2′-[Methylenebis(thio)]bis[acetic acid]2068-24-854 % similar (Ethylenedithio)diacetic acid7244-02-254 % similar Cyanoacetic acid372-09-852 % similar 2-(Ethylthio)acetic acid627-04-348 % similar Dithiodiglycolic acid505-73-746 % similar 4-Cyanobutanoic acid39201-33-745 % similar 2-((Phenylmethyl)thio)acetic acid103-46-844 % similar

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

Same formula

Ethoxycarbonyl isothiocyanate16182-04-0 3-Methyl-1,3-thiazolidine-2,4-dione16312-21-3 Methyl 2-isothiocyanatoacetate21055-37-8 4H-1,4-Thiazine 1,1-dioxide40263-61-4

Elsewhere

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