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

• ChemBase ID: 240295
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: c12c(sc(c1)Cl)CCC2O
• Canonical SMILES: Clc1cc2c(s1)CCC2O
• InChI: InChI=1S/C7H7ClOS/c8-7-3-4-5(9)1-2-6(4)10-7/h3,5,9H,1-2H2
• InChIKey: SLOHUYPTDZQHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392106
• PubChem SID: 164296205
• PubChem CID: 71756517

CALCULATED PROPERTIES

• Acid pKa: 14.1234
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4330423
• LogD (pH = 7.4): 2.4330423
• Log P: 2.4330423
• Molar Refractivity: 41.4633 cm^3
• Polarizability: 16.297668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%