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

• ChemBase ID: 264940
• Molecular Formular: C13H9FN2S
• Molecular Mass: 244.2873632
• Monoisotopic Mass: 244.04704752
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)F)S
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nc2c1cccc2
• InChI: InChI=1S/C13H9FN2S/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)15-13(16)17/h1-8H,(H,15,17)
• InChIKey: AJNDNJRXZKSEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11202249
• PubChem SID: 164320850
• PubChem CID: 14626477

CALCULATED PROPERTIES

• Acid pKa: 7.78758
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8761811
• LogD (pH = 7.4): 3.745588
• Log P: 3.8899
• Molar Refractivity: 77.6616 cm^3
• Polarizability: 27.648642 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 4.661

Product Information

• Purity: 95%