5-(3-chloropropyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 249890
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: c1(nc(on1)CCCCl)c1sccc1
• Canonical SMILES: ClCCCc1onc(n1)c1cccs1
• InChI: InChI=1S/C9H9ClN2OS/c10-5-1-4-8-11-9(12-13-8)7-3-2-6-14-7/h2-3,6H,1,4-5H2
• InChIKey: QOPNCXIRVQGVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloropropyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-chloropropyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• Synonyms: 5-(3-chloropropyl)-3-thien-2-yl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD07324039
• PubChem SID: 164305800
• PubChem CID: 4962776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0388706
• LogD (pH = 7.4): 3.0388706
• Log P: 3.0388706
• Molar Refractivity: 67.6234 cm^3
• Polarizability: 21.724968 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.759

Product Information

• Purity: 95%