5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 238008
• Molecular Formular: C10H9FN2O2S
• Molecular Mass: 240.2540632
• Monoisotopic Mass: 240.03687676
• SMILES: c1(oc(nn1)S)C(Oc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OC(c1nnc(o1)S)C
• InChI: InChI=1S/C10H9FN2O2S/c1-6(9-12-13-10(16)15-9)14-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,13,16)
• InChIKey: XLJXMEMTIHCCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655122
• PubChem SID: 164293918
• PubChem CID: 3473066

CALCULATED PROPERTIES

• Acid pKa: 6.3628736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.029994
• LogD (pH = 7.4): 1.1569731
• Log P: 2.0835772
• Molar Refractivity: 59.5798 cm^3
• Polarizability: 22.236347 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%