2-bromo-1-(2,5-dimethylthiophen-3-yl)ethan-1-one

• ChemBase ID: 269536
• Molecular Formular: C8H9BrOS
• Molecular Mass: 233.12546
• Monoisotopic Mass: 231.95574791
• SMILES: c1(c(sc(c1)C)C)C(=O)CBr
• Canonical SMILES: Cc1sc(cc1C(=O)CBr)C
• InChI: InChI=1S/C8H9BrOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
• InChIKey: KDTVMNGHHHHLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,5-dimethylthiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,5-dimethylthiophen-3-yl)ethanone
• Synonyms: 2-bromo-1-(2,5-dimethylthiophen-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11103554
• PubChem SID: 164325446
• PubChem CID: 11241770

CALCULATED PROPERTIES

• Acid pKa: 15.209371
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.325896
• LogD (pH = 7.4): 3.325896
• Log P: 3.325896
• Molar Refractivity: 51.4159 cm^3
• Polarizability: 19.075193 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%