ethyl 2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoate

• ChemBase ID: 37081
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1ccc2c(c1)nc([nH]2)SC(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C12H14N2O2S/c1-3-16-11(15)8(2)17-12-13-9-6-4-5-7-10(9)14-12/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: BIIYNBBOZKYDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoate
• IUPAC Traditional name: ethyl 2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoate
• Synonyms: Ethyl 2-(1H-benzimidazol-2-ylthio)propanoate

Database IDs

• MDL Number: MFCD00521808
• PubChem SID: 161000388
• PubChem CID: 21596061

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8094275
• Log P: 2.8100867
• Molar Refractivity: 67.4445 cm^3
• Polarizability: 27.683132 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.356015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7916176

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false