1-(4-bromophenyl)-3-[2-(tert-butylsulfanyl)phenyl]prop-2-en-1-one

• ChemBase ID: 81108
• Molecular Formular: C19H19BrOS
• Molecular Mass: 375.32256
• Monoisotopic Mass: 374.03399823
• SMILES: S(c1ccccc1/C=C/C(=O)c1ccc(cc1)Br)C(C)(C)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccccc1SC(C)(C)C
• InChI: InChI=1S/C19H19BrOS/c1-19(2,3)22-18-7-5-4-6-15(18)10-13-17(21)14-8-11-16(20)12-9-14/h4-13H,1-3H3
• InChIKey: NFSDCSHQVOTHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120374
• PubChem SID: 162068227
• PubChem CID: 5708758

CALCULATED PROPERTIES

• Acid pKa: 16.501532
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.029921
• LogD (pH = 7.4): 6.029921
• Log P: 6.029921
• Molar Refractivity: 101.2119 cm^3
• Polarizability: 38.39533 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false