ethyl 1-ethyl-2-sulfanyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 230084
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(n1CC)ccc(C(=O)OCC)c2)S
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc(n2CC)S
• InChI: InChI=1S/C12H14N2O2S/c1-3-14-10-6-5-8(11(15)16-4-2)7-9(10)13-12(14)17/h5-7H,3-4H2,1-2H3,(H,13,17)
• InChIKey: OFWHZYYLDSQVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-2-sulfanyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-2-sulfanyl-1,3-benzodiazole-5-carboxylate
• Synonyms: 1-Ethyl-2-mercapto-1H-benzoimidazole-5-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00435402
• PubChem SID: 164285994
• PubChem CID: 2344298

CALCULATED PROPERTIES

• Acid pKa: 7.936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9746368
• LogD (pH = 7.4): 2.8714705
• Log P: 2.97773
• Molar Refractivity: 68.8708 cm^3
• Polarizability: 27.573559 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.493

Product Information

• Purity: 95%