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

• ChemBase ID: 82951
• Molecular Formular: C11H12OS
• Molecular Mass: 192.27738
• Monoisotopic Mass: 192.060886
• SMILES: s1c(ccc1C#CCCC)C(=O)C
• Canonical SMILES: CCCC#Cc1ccc(s1)C(=O)C
• InChI: InChI=1S/C11H12OS/c1-3-4-5-6-10-7-8-11(13-10)9(2)12/h7-8H,3-4H2,1-2H3
• InChIKey: NMBCFLIWEQESRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01763965
• PubChem SID: 162070070
• PubChem CID: 2779350

CALCULATED PROPERTIES

• Acid pKa: 15.051994
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.452617
• LogD (pH = 7.4): 3.452617
• Log P: 3.452617
• Molar Refractivity: 53.0099 cm^3
• Polarizability: 20.835186 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true