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

• ChemBase ID: 232500
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(oc(nn1)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nnc(o1)S
• InChI: InChI=1S/C9H8N2O2S/c1-12-7-5-3-2-4-6(7)8-10-11-9(14)13-8/h2-5H,1H3,(H,11,14)
• InChIKey: DVGHKLUHJSFLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69844-25-3
• MDL Number: MFCD04614701
• PubChem SID: 164288410
• PubChem CID: 749967

CALCULATED PROPERTIES

• Acid pKa: 7.059561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5878787
• LogD (pH = 7.4): 1.1297109
• Log P: 1.5992417
• Molar Refractivity: 66.0315 cm^3
• Polarizability: 21.328876 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%