4H,6H,7H-thieno[3,2-c]thiopyran-4-carboxylic acid

• ChemBase ID: 284700
• Molecular Formular: C8H8O2S2
• Molecular Mass: 200.27792
• Monoisotopic Mass: 199.9965715
• SMILES: c12C(C(=O)O)SCCc1scc2
• Canonical SMILES: OC(=O)C1SCCc2c1ccs2
• InChI: InChI=1S/C8H8O2S2/c9-8(10)7-5-1-3-11-6(5)2-4-12-7/h1,3,7H,2,4H2,(H,9,10)
• InChIKey: LJDDCXKISNJWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,6H,7H-thieno[3,2-c]thiopyran-4-carboxylic acid
• IUPAC Traditional name: 4H,6H,7H-thieno[3,2-c]thiopyran-4-carboxylic acid
• Synonyms: 4H,6H,7H-thieno[3,2-c]thiopyran-4-carboxylic acid

Database IDs

• MDL Number: MFCD20731128
• PubChem SID: 180670231
• PubChem CID: 13567694

CALCULATED PROPERTIES

• Acid pKa: 4.4479175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0881045
• LogD (pH = 7.4): -0.67495847
• Log P: 2.1756501
• Molar Refractivity: 49.8409 cm^3
• Polarizability: 19.171162 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%