(3,4-dimethylphenyl)(thiophen-2-yl)methanone

• ChemBase ID: 311550
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: C(=O)(c1sccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)C(=O)c1cccs1
• InChI: InChI=1S/C13H12OS/c1-9-5-6-11(8-10(9)2)13(14)12-4-3-7-15-12/h3-8H,1-2H3
• InChIKey: NULMBVQLHKQESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)(thiophen-2-yl)methanone
• IUPAC Traditional name: (3,4-dimethylphenyl)(thiophen-2-yl)methanone
• Synonyms: (3,4-dimethylphenyl)(2-thienyl)methanone

Database IDs

• CAS Number: 915923-80-7
• MDL Number: MFCD08691764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.372323
• LogD (pH = 7.4): 4.372323
• Log P: 4.372323
• Molar Refractivity: 63.6058 cm^3
• Polarizability: 24.17189 Å^3
• Polar Surface Area: 17.07 Å^2