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

• ChemBase ID: 259104
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: o1c(nnc1S)c1cc2c(cc1)cccc2
• Canonical SMILES: Sc1nnc(o1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H8N2OS/c16-12-14-13-11(15-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,16)
• InChIKey: LQEGQLIUHNPMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753498
• PubChem SID: 164315014
• PubChem CID: 10176946

CALCULATED PROPERTIES

• Acid pKa: 7.4633646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.741867
• LogD (pH = 7.4): 2.4897308
• Log P: 2.7463896
• Molar Refractivity: 76.0185 cm^3
• Polarizability: 26.335707 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%