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

• ChemBase ID: 230758
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: o1c(nnc1COc1cc(ccc1)C)S
• Canonical SMILES: Cc1cccc(c1)OCc1nnc(o1)S
• InChI: InChI=1S/C10H10N2O2S/c1-7-3-2-4-8(5-7)13-6-9-11-12-10(15)14-9/h2-5H,6H2,1H3,(H,12,15)
• InChIKey: BKXGWMZQIKEMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66178-72-1
• PubChem SID: 164286668
• PubChem CID: 2901686

CALCULATED PROPERTIES

• Acid pKa: 6.799608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.865091
• LogD (pH = 7.4): 1.2483418
• Log P: 1.8855324
• Molar Refractivity: 59.9107 cm^3
• Polarizability: 22.41642 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%