1-(5-bromothiophen-2-yl)-4,4-dimethylpent-1-en-3-one

• ChemBase ID: 271168
• Molecular Formular: C11H13BrOS
• Molecular Mass: 273.18932
• Monoisotopic Mass: 271.98704804
• SMILES: s1c(ccc1/C=C/C(=O)C(C)(C)C)Br
• Canonical SMILES: O=C(C(C)(C)C)/C=C/c1ccc(s1)Br
• InChI: InChI=1S/C11H13BrOS/c1-11(2,3)9(13)6-4-8-5-7-10(12)14-8/h4-7H,1-3H3
• InChIKey: ARUJIULLIXAOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977094
• PubChem SID: 164327078
• PubChem CID: 50986328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1128783
• LogD (pH = 7.4): 5.1128783
• Log P: 5.1128783
• Molar Refractivity: 63.986 cm^3
• Polarizability: 24.603197 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.933

Product Information

• Purity: 95%