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

• ChemBase ID: 269794
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: o1c(=S)[nH]nc1CCCc1ccccc1
• Canonical SMILES: S=c1[nH]nc(o1)CCCc1ccccc1
• InChI: InChI=1S/C11H12N2OS/c15-11-13-12-10(14-11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,15)
• InChIKey: VGBARPYEHOZJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10695393
• PubChem SID: 164325704
• PubChem CID: 28693080

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 6.551246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3881855
• LogD (pH = 7.4): 2.770975
• Log P: 3.4207823
• Molar Refractivity: 63.1306 cm^3
• Polarizability: 24.825743 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.796

Product Information

• Purity: 95%