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

• ChemBase ID: 82852
• Molecular Formular: C14H10OS
• Molecular Mass: 226.2936
• Monoisotopic Mass: 226.04523594
• SMILES: s1c(ccc1C#Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(s1)C#Cc1ccccc1
• InChI: InChI=1S/C14H10OS/c1-11(15)14-10-9-13(16-14)8-7-12-5-3-2-4-6-12/h2-6,9-10H,1H3
• InChIKey: MMCZOOKZNQOGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175203-54-0
• MDL Number: MFCD00173943
• PubChem SID: 162069971
• PubChem CID: 2779198

CALCULATED PROPERTIES

• Acid pKa: 15.033071
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6972835
• LogD (pH = 7.4): 3.6972835
• Log P: 3.6972835
• Molar Refractivity: 60.9714 cm^3
• Polarizability: 24.89729 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true