3-(naphthalen-2-yl)-1,2,4-oxadiazole-5-thiol

• ChemBase ID: 237133
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: n1c(noc1S)c1cc2c(cc1)cccc2
• Canonical SMILES: Sc1onc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H8N2OS/c16-12-13-11(14-15-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,13,14,16)
• InChIKey: UYDYJPVWLZSPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259780
• PubChem SID: 164293043
• PubChem CID: 62956688

CALCULATED PROPERTIES

• Acid pKa: 7.376927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9099524
• LogD (pH = 7.4): 3.618773
• Log P: 3.915475
• Molar Refractivity: 76.0185 cm^3
• Polarizability: 26.335238 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.762

Product Information

• Purity: 95%