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

• ChemBase ID: 251020
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: o1c(nnc1COc1ccc(cc1)C)S
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(o1)S
• InChI: InChI=1S/C10H10N2O2S/c1-7-2-4-8(5-3-7)13-6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
• InChIKey: IZDXNGYZLGKZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01818808
• PubChem SID: 164306930
• PubChem CID: 880178

CALCULATED PROPERTIES

• Acid pKa: 6.6427784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.856515
• LogD (pH = 7.4): 1.1426306
• Log P: 1.8855324
• Molar Refractivity: 59.9107 cm^3
• Polarizability: 22.415787 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.237

Product Information

• Purity: 95%