3-(4-bromothiophen-2-yl)-1-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 78955
• Molecular Formular: C11H7BrO2S
• Molecular Mass: 283.14108
• Monoisotopic Mass: 281.93501246
• SMILES: s1c(cc(c1)Br)/C=C/C(=O)c1ccco1
• Canonical SMILES: Brc1csc(c1)/C=C/C(=O)c1ccco1
• InChI: InChI=1S/C11H7BrO2S/c12-8-6-9(15-7-8)3-4-10(13)11-2-1-5-14-11/h1-7H
• InChIKey: FXCSPXMAQRMPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromothiophen-2-yl)-1-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromothiophen-2-yl)-1-(furan-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-bromo-2-thienyl)-1-(2-furyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00117345
• PubChem SID: 162043718
• PubChem CID: 5708470

CALCULATED PROPERTIES

• Acid pKa: 13.755182
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.632206
• LogD (pH = 7.4): 3.632206
• Log P: 3.632206
• Molar Refractivity: 63.7806 cm^3
• Polarizability: 23.757608 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true