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

• ChemBase ID: 238274
• Molecular Formular: C8H8O2S2
• Molecular Mass: 200.27792
• Monoisotopic Mass: 199.9965715
• SMILES: c1(sc2c(c1)CSCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)CCSC2
• InChI: InChI=1S/C8H8O2S2/c9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3H,1-2,4H2,(H,9,10)
• InChIKey: GNFCYTBCYXABDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16045906
• PubChem SID: 164294184
• PubChem CID: 21941398

CALCULATED PROPERTIES

• Acid pKa: 3.3639143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3612497
• LogD (pH = 7.4): -0.92846847
• Log P: 2.483289
• Molar Refractivity: 50.9529 cm^3
• Polarizability: 19.163836 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%