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

• ChemBase ID: 248497
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(noc1S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)S
• InChI: InChI=1S/C9H8N2O2S/c1-12-7-4-2-3-6(5-7)8-10-9(14)13-11-8/h2-5H,1H3,(H,10,11,14)
• InChIKey: VWAFCJLWERTLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259823
• PubChem SID: 164304407
• PubChem CID: 62955636

CALCULATED PROPERTIES

• Acid pKa: 6.9514065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7039735
• LogD (pH = 7.4): 2.1791058
• Log P: 2.7185206
• Molar Refractivity: 66.0315 cm^3
• Polarizability: 21.324636 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%