2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazole

• ChemBase ID: 250089
• Molecular Formular: C8H6F2N2S
• Molecular Mass: 200.2084464
• Monoisotopic Mass: 200.02197564
• SMILES: c1(nc2c([nH]1)cccc2)SC(F)F
• Canonical SMILES: FC(Sc1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C8H6F2N2S/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)
• InChIKey: GUCODYJAVBMOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazole
• Synonyms: 2-[(difluoromethyl)thio]-1H-benzimidazole

Database IDs

• MDL Number: MFCD00518586
• PubChem SID: 164305999
• PubChem CID: 937216

CALCULATED PROPERTIES

• Acid pKa: 9.810955
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6248865
• LogD (pH = 7.4): 3.6299648
• Log P: 3.631525
• Molar Refractivity: 47.3785 cm^3
• Polarizability: 18.98098 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.15

Product Information

• Purity: 95%