2-[(Cyanomethyl)sulfanyl]acetic acid
Properties
- Molecular formula
- C4H5NO2S
- Molar mass
- 131.15 g/mol
- Exact mass
- 131.0041 Da
- logP
- 0.33Crippen estimate
- Polar surface area
- 61.1 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 3
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H319 Causes serious eye irritation97.5% of notifiers
Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501
Identifiers
CAS number
55817-29-3SMILES
C(C#N)SCC(=O)OInChIKey
JRRFRAHROZUYJH-UHFFFAOYSA-NInChI
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
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.
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.