3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 311730
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(n1CC)cccc2)SCCC(=O)O
• Canonical SMILES: CCn1c(SCCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C12H14N2O2S/c1-2-14-10-6-4-3-5-9(10)13-12(14)17-8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
• InChIKey: BTPUORIJGQSIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(1-ethyl-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(1-ethyl-1H-benzimidazol-2-yl)thio]propanoic acid

Database IDs

• CAS Number: 51099-68-4
• MDL Number: MFCD01874326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5689293
• LogD (pH = 7.4): -0.15066694
• Log P: 2.2098665
• Molar Refractivity: 67.6792 cm^3
• Polarizability: 27.344496 Å^3
• Polar Surface Area: 55.12 Å^2