(2S,4S)-4-hydroxy-2-methyl-2H,3H,4H-1λ6,7-thieno[2,3-b][1λ6]thiopyran-1,1-dione

• ChemBase ID: 293847
• Molecular Formular: C8H10O3S2
• Molecular Mass: 218.2932
• Monoisotopic Mass: 218.00713618
• SMILES: C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O
• Canonical SMILES: O[C@H]1C[C@H](C)S(=O)(=O)c2c1ccs2
• InChI: InChI=1S/C8H10O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5,7,9H,4H2,1H3/t5-,7-/m0/s1
• InChIKey: NFUQUGUUAUVBMO-FSPLSTOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-hydroxy-2-methyl-2H,3H,4H-1λ^6,7-thieno[2,3-b][1λ^6]thiopyran-1,1-dione
• IUPAC Traditional name: (2S,4S)-4-hydroxy-2-methyl-2H,3H,4H-1λ^6,7-thieno[2,3-b][1λ^6]thiopyran-1,1-dione
• Synonyms: (4S,6S)-4-Hydroxy-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran 7,7-dioxide

Database IDs

• CAS Number: 147086-81-5
• MDL Number: MFCD13195551
• PubChem SID: 180679378
• PubChem CID: 60924

CALCULATED PROPERTIES

• Acid pKa: 13.765339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6617978
• LogD (pH = 7.4): 0.66179764
• Log P: 0.6617978
• Molar Refractivity: 49.9626 cm^3
• Polarizability: 20.499905 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%