2-bromo-1-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 92984
• Molecular Formular: C9H9BrOS
• Molecular Mass: 245.13616
• Monoisotopic Mass: 243.95574791
• SMILES: O=C(c1ccc(cc1)SC)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C9H9BrOS/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: YSSYIJBAPDTSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 2-Bromo-4'-(methylthio)acetophenone; 2-Bromo-1-[4-(methylsulphanyl)phenyl]ethan-1-one; 4-(Bromoacetyl)thioanisole; 4-(Methylthio)phenacyl bromide

Database IDs

• CAS Number: 42445-46-5
• MDL Number: MFCD03094708
• PubChem SID: 162079682
• PubChem CID: 2737523

CALCULATED PROPERTIES

• Acid pKa: 15.504005
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8819497
• LogD (pH = 7.4): 2.8819494
• Log P: 2.8819497
• Molar Refractivity: 56.9564 cm^3
• Polarizability: 21.630964 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Keep Cold