1-{thieno[3,2-b]thiophen-2-yl}ethan-1-one

• ChemBase ID: 240248
• Molecular Formular: C8H6OS2
• Molecular Mass: 182.26264
• Monoisotopic Mass: 181.98600681
• SMILES: c1(sc2c(c1)scc2)C(=O)C
• Canonical SMILES: CC(=O)c1sc2c(c1)scc2
• InChI: InChI=1S/C8H6OS2/c1-5(9)7-4-8-6(11-7)2-3-10-8/h2-4H,1H3
• InChIKey: PVDWFFQLTUGTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{thieno[3,2-b]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{thieno[3,2-b]thiophen-2-yl}ethanone
• Synonyms: 1-{thieno[3,2-b]thiophen-2-yl}ethan-1-one

Database IDs

• MDL Number: MFCD01927166
• PubChem SID: 164296158
• PubChem CID: 56694696

CALCULATED PROPERTIES

• Acid pKa: 14.733288
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4259057
• LogD (pH = 7.4): 2.4259055
• Log P: 2.4259057
• Molar Refractivity: 46.4749 cm^3
• Polarizability: 18.913214 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.645

Product Information

• Purity: 95%