[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanol

• ChemBase ID: 235077
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: n1c(noc1CO)c1cscc1
• Canonical SMILES: OCc1onc(n1)c1cscc1
• InChI: InChI=1S/C7H6N2O2S/c10-3-6-8-7(9-11-6)5-1-2-12-4-5/h1-2,4,10H,3H2
• InChIKey: HPARLKVFEDBTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanol
• IUPAC Traditional name: [3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanol
• Synonyms: [3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanol

Database IDs

• MDL Number: MFCD08442376
• PubChem SID: 164290987
• PubChem CID: 16769207

CALCULATED PROPERTIES

• Acid pKa: 12.833935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.292031
• LogD (pH = 7.4): 1.2920295
• Log P: 1.292031
• Molar Refractivity: 55.3339 cm^3
• Polarizability: 16.9259 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.241

Product Information

• Purity: 95%