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

• ChemBase ID: 278728
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c1(oc(=S)[nH]n1)c1c2c(ccc1)cccc2
• Canonical SMILES: S=c1[nH]nc(o1)c1cccc2c1cccc2
• InChI: InChI=1S/C12H8N2OS/c16-12-14-13-11(15-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,14,16)
• InChIKey: QPQZHFCLUMQFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753497
• PubChem SID: 164334638
• PubChem CID: 9815997

CALCULATED PROPERTIES

• Acid pKa: 6.459516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.501126
• LogD (pH = 7.4): 2.8531206
• Log P: 3.5409563
• Molar Refractivity: 66.3274 cm^3
• Polarizability: 26.835938 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.323

Product Information

• Purity: 95%