[4-(2-methylpropyl)phenyl](thiophen-2-yl)methanone

• ChemBase ID: 250075
• Molecular Formular: C15H16OS
• Molecular Mass: 244.35194
• Monoisotopic Mass: 244.09218613
• SMILES: c1(C(=O)c2ccc(cc2)CC(C)C)sccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)c1cccs1)C
• InChI: InChI=1S/C15H16OS/c1-11(2)10-12-5-7-13(8-6-12)15(16)14-4-3-9-17-14/h3-9,11H,10H2,1-2H3
• InChIKey: BWWFWPJFTJDYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylpropyl)phenyl](thiophen-2-yl)methanone
• IUPAC Traditional name: [4-(2-methylpropyl)phenyl](thiophen-2-yl)methanone
• Synonyms: (4-isobutylphenyl)(thien-2-yl)methanone

Database IDs

• MDL Number: MFCD07339180
• PubChem SID: 164305985
• PubChem CID: 7130608

CALCULATED PROPERTIES

• Molar Refractivity: 72.3152 cm^3
• Polarizability: 27.938013 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.035058
• LogD (pH = 7.4): 5.035058
• Log P: 5.035058

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 4.912

Product Information

• Purity: 95%