1-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}ethan-1-one

• ChemBase ID: 240218
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: c1(sc2c(c1)CCC2)C(=O)C
• Canonical SMILES: CC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C9H10OS/c1-6(10)9-5-7-3-2-4-8(7)11-9/h5H,2-4H2,1H3
• InChIKey: KWQNFODLDNTOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}ethanone
• Synonyms: 1-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}ethan-1-one

Database IDs

• MDL Number: MFCD22392090
• PubChem SID: 164296128
• PubChem CID: 71670915

CALCULATED PROPERTIES

• Acid pKa: 15.143715
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5838997
• LogD (pH = 7.4): 2.5838997
• Log P: 2.5838997
• Molar Refractivity: 46.17 cm^3
• Polarizability: 17.3675 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%