1-(pentamethylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 80890
• Molecular Formular: C18H20OS
• Molecular Mass: 284.4158
• Monoisotopic Mass: 284.12348626
• SMILES: s1c(ccc1)/C=C/C(=O)c1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1cccs1
• InChI: InChI=1S/C18H20OS/c1-11-12(2)14(4)18(15(5)13(11)3)17(19)9-8-16-7-6-10-20-16/h6-10H,1-5H3
• InChIKey: RTBSPCVSDOYMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentamethylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(pentamethylphenyl)-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(2,3,4,5,6-pentamethylphenyl)-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00118886
• PubChem SID: 162068009
• PubChem CID: 5708716

CALCULATED PROPERTIES

• Acid pKa: 16.04872
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3703136
• LogD (pH = 7.4): 6.3703136
• Log P: 6.3703136
• Molar Refractivity: 88.9729 cm^3
• Polarizability: 32.817513 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false