1-(5-bromothiophen-2-yl)-4-methylpentan-3-one

• ChemBase ID: 268782
• Molecular Formular: C10H13BrOS
• Molecular Mass: 261.17862
• Monoisotopic Mass: 259.98704804
• SMILES: s1c(ccc1CCC(=O)C(C)C)Br
• Canonical SMILES: CC(C(=O)CCc1ccc(s1)Br)C
• InChI: InChI=1S/C10H13BrOS/c1-7(2)9(12)5-3-8-4-6-10(11)13-8/h4,6-7H,3,5H2,1-2H3
• InChIKey: RJRHNVBBEKWIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)-4-methylpentan-3-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)-4-methylpentan-3-one
• Synonyms: 1-(5-bromothiophen-2-yl)-4-methylpentan-3-one

Database IDs

• MDL Number: MFCD11655311
• PubChem SID: 164324692
• PubChem CID: 43370391

CALCULATED PROPERTIES

• Acid pKa: 19.463398
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4763403
• LogD (pH = 7.4): 4.4763403
• Log P: 4.4763403
• Molar Refractivity: 58.5457 cm^3
• Polarizability: 22.967928 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%