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

• ChemBase ID: 239412
• Molecular Formular: C7H5ClOS
• Molecular Mass: 172.632
• Monoisotopic Mass: 171.97496346
• SMILES: c12c(sc(c1)Cl)CCC2=O
• Canonical SMILES: Clc1sc2c(c1)C(=O)CC2
• InChI: InChI=1S/C7H5ClOS/c8-7-3-4-5(9)1-2-6(4)10-7/h3H,1-2H2
• InChIKey: UAGPCGAVANHCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4H,5H,6H-cyclopenta[b]thiophen-4-one
• IUPAC Traditional name: 2-chloro-5H,6H-cyclopenta[b]thiophen-4-one
• Synonyms: 2-chloro-4H,5H,6H-cyclopenta[b]thiophen-4-one

Database IDs

• MDL Number: MFCD00757252
• PubChem SID: 164295322
• PubChem CID: 15365429

CALCULATED PROPERTIES

• Acid pKa: 14.419015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.519478
• LogD (pH = 7.4): 2.519478
• Log P: 2.519478
• Molar Refractivity: 40.7343 cm^3
• Polarizability: 15.838371 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%