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

• ChemBase ID: 242655
• Molecular Formular: C10H11ClN2OS
• Molecular Mass: 242.72514
• Monoisotopic Mass: 242.02806166
• SMILES: c1(c2sc(c(c2)C)CC)nnc(o1)CCl
• Canonical SMILES: CCc1sc(cc1C)c1nnc(o1)CCl
• InChI: InChI=1S/C10H11ClN2OS/c1-3-7-6(2)4-8(15-7)10-13-12-9(5-11)14-10/h4H,3,5H2,1-2H3
• InChIKey: OTZYRHCUUAKIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(5-ethyl-4-methylthien-2-yl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD06372764
• PubChem SID: 164298565
• PubChem CID: 4961668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0208633
• LogD (pH = 7.4): 3.0208633
• Log P: 3.0208633
• Molar Refractivity: 72.7905 cm^3
• Polarizability: 23.473639 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%