1-[5-(oct-1-yn-1-yl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 82952
• Molecular Formular: C14H18OS
• Molecular Mass: 234.35712
• Monoisotopic Mass: 234.1078362
• SMILES: s1c(ccc1C#CCCCCCC)C(=O)C
• Canonical SMILES: CCCCCCC#Cc1ccc(s1)C(=O)C
• InChI: InChI=1S/C14H18OS/c1-3-4-5-6-7-8-9-13-10-11-14(16-13)12(2)15/h10-11H,3-7H2,1-2H3
• InChIKey: OSIFEBCQKKXSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(oct-1-yn-1-yl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(oct-1-yn-1-yl)thiophen-2-yl]ethanone
• Synonyms: 1-(5-oct-1-ynyl-2-thienyl)ethan-1-one

Database IDs

• MDL Number: MFCD01570534
• PubChem SID: 162070071
• PubChem CID: 2779351

CALCULATED PROPERTIES

• Acid pKa: 15.051991
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.786323
• LogD (pH = 7.4): 4.7863226
• Log P: 4.786323
• Molar Refractivity: 66.8129 cm^3
• Polarizability: 26.360485 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true