(2-Benzimidazolylthio)-acetic acid

C₉H₈N₂O₂SCAS 3042-00-0208.23 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₉H₈N₂O₂S
Molar mass: 208.23 g/mol
Exact mass: 208.0306 Da
logP: 1.74Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 2 / 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

3042-00-0

SMILES

C1=CC=C2C(=C1)NC(=N2)SCC(=O)O

InChIKey

UYNVBLJQBCTRKV-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)

Weigh it out

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

Names and synonyms

1 names

(2-Benzimidazolylthio)acetic acid

Work with (2-Benzimidazolylthio)-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

Similar compounds

2-((1H-Benzimidazol-2-yl)sulfanyl)acetohydrazide30065-27-161 % similar 1H-Benzimidazole-2-propanoic acid23249-97-057 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-452 % similar (Phenylthio)acetic acid103-04-850 % similar 1H-Benzimidazole-2-carboxylic acid2849-93-648 % similar 2-(Methylthio)benzimidazole7152-24-148 % similar Pirinixic acid50892-23-444 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-044 % similar

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

Same formula

Methyl 3-aminothieno[3,2-b]pyridine-2-carboxylate111042-90-1 2-Amino-benzothiazole-6-carboxylic acid methyl ester66947-92-0

Elsewhere

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