5-(2-fluorophenoxymethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 233528
• Molecular Formular: C9H7FN2O2S
• Molecular Mass: 226.2274832
• Monoisotopic Mass: 226.02122669
• SMILES: o1c(nnc1COc1c(F)cccc1)S
• Canonical SMILES: Sc1nnc(o1)COc1ccccc1F
• InChI: InChI=1S/C9H7FN2O2S/c10-6-3-1-2-4-7(6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)
• InChIKey: GUBJWMWRDXXNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[(2-fluorophenoxy)methyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD04625437
• PubChem SID: 164289438
• PubChem CID: 2404999

CALCULATED PROPERTIES

• Acid pKa: 6.2554874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4474038
• LogD (pH = 7.4): 0.52285063
• Log P: 1.514813
• Molar Refractivity: 55.0859 cm^3
• Polarizability: 20.417917 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%