4H,5H,6H-cyclopenta[b]thiophene-2-carboxylic acid

• ChemBase ID: 11391
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1(sc2c(c1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C8H8O2S/c9-8(10)7-4-5-2-1-3-6(5)11-7/h4H,1-3H2,(H,9,10)
• InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylic acid
• IUPAC Traditional name: 4H,5H,6H-cyclopenta[b]thiophene-2-carboxylic acid
• Synonyms: 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid; 2-Carboxy-5,6-dihydro-4H-cyclopenta[b]thiophene

Database IDs

• CAS Number: 40133-06-0
• MDL Number: MFCD01860021
• PubChem SID: 160974698
• PubChem CID: 770980

CALCULATED PROPERTIES

• Acid pKa: 3.369492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5671175
• LogD (pH = 7.4): -0.72659165
• Log P: 2.683835
• Molar Refractivity: 43.0234 cm^3
• Polarizability: 16.021322 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 200 - 202 °C; 200-202°C
• Hydrophobicity(logP): 2.662

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%