4H,5H,6H-cyclopenta[b]thiophen-4-one

• ChemBase ID: 260782
• Molecular Formular: C7H6OS
• Molecular Mass: 138.18694
• Monoisotopic Mass: 138.01393581
• SMILES: c12c(scc2)CCC1=O
• Canonical SMILES: C1CC(=O)c2c1scc2
• InChI: InChI=1S/C7H6OS/c8-6-1-2-7-5(6)3-4-9-7/h3-4H,1-2H2
• InChIKey: KOBLGOHFGYWCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[b]thiophen-4-one
• IUPAC Traditional name: 5H,6H-cyclopenta[b]thiophen-4-one
• Synonyms: 4H,5H,6H-cyclopenta[b]thiophen-4-one

Database IDs

• MDL Number: MFCD00757271
• PubChem SID: 164316692
• PubChem CID: 1958632

CALCULATED PROPERTIES

• Acid pKa: 14.645322
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7494373
• LogD (pH = 7.4): 1.7494373
• Log P: 1.7494373
• Molar Refractivity: 36.7696 cm^3
• Polarizability: 13.853482 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%