2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one

• ChemBase ID: 311296
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(nc2c([nH]1)cccc2)SCC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H12N2OS/c15-11(8-5-6-8)7-16-12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H,13,14)
• InChIKey: ATVWSZHDXNJBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cyclopropylethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-cyclopropylethanone
• Synonyms: 2-(1H-benzimidazol-2-ylthio)-1-cyclopropylethanone

Database IDs

• CAS Number: 27784-55-0
• MDL Number: MFCD01574358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8276844
• LogD (pH = 7.4): 2.8474064
• Log P: 2.8480422
• Molar Refractivity: 64.3832 cm^3
• Polarizability: 26.270412 Å^3
• Polar Surface Area: 45.75 Å^2