1-(3-methylthiophen-2-yl)-2-phenylethan-1-one

• ChemBase ID: 276830
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: c1(C(=O)Cc2ccccc2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C13H12OS/c1-10-7-8-15-13(10)12(14)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
• InChIKey: GVFVFKALJSIJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylthiophen-2-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(3-methylthiophen-2-yl)-2-phenylethanone
• Synonyms: 1-(3-methylthiophen-2-yl)-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD12782387
• PubChem SID: 164332740
• PubChem CID: 54594365

CALCULATED PROPERTIES

• Acid pKa: 13.546935
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7915359
• LogD (pH = 7.4): 3.7915356
• Log P: 3.7915359
• Molar Refractivity: 63.1138 cm^3
• Polarizability: 24.08013 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.624

Product Information

• Purity: 95%