(2-Benzimidazolylthio)-acetic acid

C9H8N2O2SCAS 3042-00-0208.23 g/mol

Open in Covalent MOL file
NHNSOOH
Carboxylic acidSulfide

Properties

Molecular formula
C9H8N2O2S
Molar mass
208.23 g/mol
Exact mass
208.0306 Da
logP
1.74Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

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

PubChem CAS Common Chemistry NIST WebBook