1-(2,4-difluorophenyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 248115
• Molecular Formular: C13H8F2N2S
• Molecular Mass: 262.2778264
• Monoisotopic Mass: 262.03762571
• SMILES: c1(n(c2c(cc(cc2)F)F)c2c(n1)cccc2)S
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(S)nc2c1cccc2
• InChI: InChI=1S/C13H8F2N2S/c14-8-5-6-11(9(15)7-8)17-12-4-2-1-3-10(12)16-13(17)18/h1-7H,(H,16,18)
• InChIKey: RYCJLMYZPFHNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-(2,4-difluorophenyl)-1H-1,3-benzodiazole-2-thiol

Database IDs

• MDL Number: MFCD11543140
• PubChem SID: 164304025
• PubChem CID: 14626481

CALCULATED PROPERTIES

• Acid pKa: 7.4030952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0131617
• LogD (pH = 7.4): 3.7416472
• Log P: 4.0294
• Molar Refractivity: 77.878 cm^3
• Polarizability: 27.282534 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 4.808

Product Information

• Purity: 95%