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

• ChemBase ID: 69063
• Molecular Formular: C7H6OS
• Molecular Mass: 138.18694
• Monoisotopic Mass: 138.01393581
• SMILES: c12c(ccs1)CCC2=O
• Canonical SMILES: O=C1CCc2c1scc2
• InChI: InChI=1S/C7H6OS/c8-6-2-1-5-3-4-9-7(5)6/h3-4H,1-2H2
• InChIKey: QHZITEHQKWPDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5650-52-2
• MDL Number: MFCD03426936
• PubChem SID: 162034792
• PubChem CID: 315614

CALCULATED PROPERTIES

• Acid pKa: 14.707938
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7494373
• LogD (pH = 7.4): 1.7494373
• Log P: 1.7494373
• Molar Refractivity: 36.6156 cm^3
• Polarizability: 13.855582 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%