1-(4-bromophenyl)-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 310727
• Molecular Formular: C13H10BrNOS
• Molecular Mass: 308.1936
• Monoisotopic Mass: 306.96664695
• SMILES: C(=O)(c1ccc(cc1)Br)CSc1ncccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C13H10BrNOS/c14-11-6-4-10(5-7-11)12(16)9-17-13-3-1-2-8-15-13/h1-8H,9H2
• InChIKey: GUGVDLUPWKIBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 1-(4-bromophenyl)-2-(pyridin-2-ylthio)ethanone

Database IDs

• CAS Number: 5898-19-1
• MDL Number: MFCD00442971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6649542
• LogD (pH = 7.4): 3.6678522
• Log P: 3.667889
• Molar Refractivity: 74.6456 cm^3
• Polarizability: 28.551477 Å^3
• Polar Surface Area: 29.96 Å^2