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

• ChemBase ID: 255367
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: n1c(noc1C(Cl)C)c1sccc1
• Canonical SMILES: CC(c1onc(n1)c1cccs1)Cl
• InChI: InChI=1S/C8H7ClN2OS/c1-5(9)8-10-7(11-12-8)6-3-2-4-13-6/h2-5H,1H3
• InChIKey: SFVRNPSCAPVOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971553
• PubChem SID: 164311277
• PubChem CID: 43113950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0982864
• LogD (pH = 7.4): 3.0982864
• Log P: 3.0982864
• Molar Refractivity: 62.6629 cm^3
• Polarizability: 19.977083 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%