3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole-5-thiol

• ChemBase ID: 236655
• Molecular Formular: C8H4ClFN2OS
• Molecular Mass: 230.6465632
• Monoisotopic Mass: 229.97168966
• SMILES: n1c(c2c(cc(cc2)F)Cl)noc1S
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1noc(n1)S
• InChI: InChI=1S/C8H4ClFN2OS/c9-6-3-4(10)1-2-5(6)7-11-8(14)13-12-7/h1-3H,(H,11,12,14)
• InChIKey: WHRDDUSVSLCJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole-5-thiol
• IUPAC Traditional name: 3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole-5-thiol
• Synonyms: 3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole-5-thiol

Database IDs

• MDL Number: MFCD17259867
• PubChem SID: 164292565
• PubChem CID: 62957570

CALCULATED PROPERTIES

• Acid pKa: 6.1363387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5390563
• LogD (pH = 7.4): 2.557541
• Log P: 3.6257637
• Molar Refractivity: 64.5895 cm^3
• Polarizability: 20.469234 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.197

Product Information

• Purity: 95%