2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

• ChemBase ID: 244663
• Molecular Formular: C15H19ClN2OS
• Molecular Mass: 310.84216
• Monoisotopic Mass: 310.09066192
• SMILES: c1(c2sc3c(c2)CC(C(C)(C)C)CC3)nnc(o1)CCl
• Canonical SMILES: ClCc1nnc(o1)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C15H19ClN2OS/c1-15(2,3)10-4-5-11-9(6-10)7-12(20-11)14-18-17-13(8-16)19-14/h7,10H,4-6,8H2,1-3H3
• InChIKey: PCTKKEHLPGWZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• Synonyms: 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD06382824
• PubChem SID: 164300573
• PubChem CID: 4961795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.32036
• LogD (pH = 7.4): 4.32036
• Log P: 4.32036
• Molar Refractivity: 93.7626 cm^3
• Polarizability: 31.91655 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 4.444

Product Information

• Purity: 95%