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

• ChemBase ID: 249574
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c1(oc(nn1)C(Cl)C)c1sccc1
• Canonical SMILES: CC(c1nnc(o1)c1cccs1)Cl
• InChI: InChI=1S/C8H7ClN2OS/c1-5(9)7-10-11-8(12-7)6-3-2-4-13-6/h2-5H,1H3
• InChIKey: NJHQJNCNBUTPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655916
• PubChem SID: 164305484
• PubChem CID: 4962498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9857767
• LogD (pH = 7.4): 1.9857767
• Log P: 1.9857767
• Molar Refractivity: 62.6629 cm^3
• Polarizability: 19.979525 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 213°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%