1-[5-(2-iodophenyl)thiophen-2-yl]-2-methylpropan-1-one

• ChemBase ID: 262990
• Molecular Formular: C14H13IOS
• Molecular Mass: 356.22189
• Monoisotopic Mass: 355.97318404
• SMILES: s1c(c2c(I)cccc2)ccc1C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1ccc(s1)c1ccccc1I)C
• InChI: InChI=1S/C14H13IOS/c1-9(2)14(16)13-8-7-12(17-13)10-5-3-4-6-11(10)15/h3-9H,1-2H3
• InChIKey: HUQKNHBNQRIKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-iodophenyl)thiophen-2-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[5-(2-iodophenyl)thiophen-2-yl]-2-methylpropan-1-one
• Synonyms: 1-[5-(2-iodophenyl)thiophen-2-yl]-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD11207003
• PubChem SID: 164318900
• PubChem CID: 43154126

CALCULATED PROPERTIES

• Acid pKa: 16.087202
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.260173
• LogD (pH = 7.4): 5.260173
• Log P: 5.260173
• Molar Refractivity: 80.8349 cm^3
• Polarizability: 32.35587 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.923

Product Information

• Purity: 95%