methyl 2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 798336
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c12[nH]c(=S)[nH]c1cc(cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=S)[nH]2
• InChI: InChI=1S/C9H8N2O2S/c1-13-8(12)5-2-3-6-7(4-5)11-9(14)10-6/h2-4H,1H3,(H2,10,11,14)
• InChIKey: OWOQAGPFQFJSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-sulfanylidene-1,3-dihydro-1,3-benzodiazole-5-carboxylate
• Synonyms: 2,3-dihydro-2-thioxo-1h-benzimidazole-5-carboxylic acid methyl ester

Database IDs

• CAS Number: 64375-41-3

CALCULATED PROPERTIES

• Acid pKa: 7.9817286
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0373964
• LogD (pH = 7.4): 1.9394754
• Log P: 2.038756
• Molar Refractivity: 60.011 cm^3
• Polarizability: 21.562538 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%