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

• ChemBase ID: 246871
• Molecular Formular: C6H3ClN2OS
• Molecular Mass: 186.61882
• Monoisotopic Mass: 185.96546141
• SMILES: n1c(onc1Cl)c1sccc1
• Canonical SMILES: Clc1noc(n1)c1cccs1
• InChI: InChI=1S/C6H3ClN2OS/c7-6-8-5(10-9-6)4-2-1-3-11-4/h1-3H
• InChIKey: VLHJCPHPRWXLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302781
• PubChem CID: 50918090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.36174
• LogD (pH = 7.4): 2.36174
• Log P: 2.36174
• Molar Refractivity: 54.1642 cm^3
• Polarizability: 16.530813 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%