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

• ChemBase ID: 250258
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: n1c(noc1CCl)c1cscc1
• Canonical SMILES: ClCc1onc(n1)c1cscc1
• InChI: InChI=1S/C7H5ClN2OS/c8-3-6-9-7(10-11-6)5-1-2-12-4-5/h1-2,4H,3H2
• InChIKey: PPWSNHXXZCODHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07343884
• PubChem SID: 164306168
• PubChem CID: 7130851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6716607
• LogD (pH = 7.4): 2.6716607
• Log P: 2.6716607
• Molar Refractivity: 58.3849 cm^3
• Polarizability: 18.14811 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%