3-[2-(tert-butylsulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

• ChemBase ID: 81109
• Molecular Formular: C22H26OS
• Molecular Mass: 338.50624
• Monoisotopic Mass: 338.17043645
• SMILES: S(c1ccccc1/C=C/C(=O)c1c(cc(cc1C)C)C)C(C)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)/C=C/c1ccccc1SC(C)(C)C
• InChI: InChI=1S/C22H26OS/c1-15-13-16(2)21(17(3)14-15)19(23)12-11-18-9-7-8-10-20(18)24-22(4,5)6/h7-14H,1-6H3
• InChIKey: VEJSJANBMQLXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(tert-butylsulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[2-(tert-butylsulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
• Synonyms: 3-[2-(tert-butylthio)phenyl]-1-mesitylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00120379
• PubChem SID: 162068228
• PubChem CID: 5708759

CALCULATED PROPERTIES

• Acid pKa: 16.893839
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.801432
• LogD (pH = 7.4): 6.801432
• Log P: 6.801432
• Molar Refractivity: 108.7127 cm^3
• Polarizability: 41.112236 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false