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

• ChemBase ID: 269228
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(oc(=S)[nH]n1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c(=S)o1)c1ccccc1
• InChI: InChI=1S/C11H12N2OS/c1-2-9(8-6-4-3-5-7-8)10-12-13-11(15)14-10/h3-7,9H,2H2,1H3,(H,13,15)
• InChIKey: NIZKCYBQPQHNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201452
• PubChem SID: 164325138
• PubChem CID: 43148568

CALCULATED PROPERTIES

• Acid pKa: 6.5311694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4851356
• LogD (pH = 7.4): 2.860826
• Log P: 3.5191998
• Molar Refractivity: 63.1041 cm^3
• Polarizability: 24.82408 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.046

Product Information

• Purity: 95%