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

• ChemBase ID: 83169
• Molecular Formular: C12H11BrOS
• Molecular Mass: 283.18414
• Monoisotopic Mass: 281.97139797
• SMILES: s1c(c(c2c1ccc(c2)C)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C12H11BrOS/c1-7-3-4-11-9(5-7)8(2)12(15-11)10(14)6-13/h3-5H,6H2,1-2H3
• InChIKey: BEGKHWMWXSYGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 388088-83-3
• MDL Number: MFCD03407327
• PubChem SID: 162070288
• PubChem CID: 2779776

CALCULATED PROPERTIES

• Acid pKa: 14.497632
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2890396
• LogD (pH = 7.4): 4.289039
• Log P: 4.2890396
• Molar Refractivity: 67.4041 cm^3
• Polarizability: 26.391111 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%