(pentamethylphenyl)(thiophen-2-yl)methanone

• ChemBase ID: 81061
• Molecular Formular: C16H18OS
• Molecular Mass: 258.37852
• Monoisotopic Mass: 258.1078362
• SMILES: s1c(ccc1)C(=O)c1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: Cc1c(C(=O)c2cccs2)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C16H18OS/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-7-6-8-18-14/h6-8H,1-5H3
• InChIKey: ZGEZTRBQIJWTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentamethylphenyl)(thiophen-2-yl)methanone
• IUPAC Traditional name: (pentamethylphenyl)(thiophen-2-yl)methanone
• Synonyms: (2,3,4,5,6-pentamethylphenyl)(2-thienyl)methanone

Database IDs

• CAS Number: 175136-70-6
• MDL Number: MFCD00052592
• PubChem SID: 162068180
• PubChem CID: 519440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.912587
• LogD (pH = 7.4): 5.912587
• Log P: 5.912587
• Molar Refractivity: 78.7294 cm^3
• Polarizability: 29.469643 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false