(6S)-6-methyl-4H,5H,6H-thieno[2,3-b]thiopyran-4-one

• ChemBase ID: 283916
• Molecular Formular: C8H8OS2
• Molecular Mass: 184.27852
• Monoisotopic Mass: 184.00165688
• SMILES: c12c(C(=O)C[C@@H](S1)C)ccs2
• Canonical SMILES: C[C@H]1CC(=O)c2c(S1)scc2
• InChI: InChI=1S/C8H8OS2/c1-5-4-7(9)6-2-3-10-8(6)11-5/h2-3,5H,4H2,1H3/t5-/m0/s1
• InChIKey: FLJFMDYYNMNASJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-methyl-4H,5H,6H-thieno[2,3-b]thiopyran-4-one
• IUPAC Traditional name: (6S)-6-methyl-5H,6H-thieno[2,3-b]thiopyran-4-one
• Synonyms: (2S)-2-methyl-2H,3H,4H-thieno[2,3-b]thiopyran-4-one

Database IDs

• MDL Number: MFCD09027305
• PubChem SID: 180669447
• PubChem CID: 10375140

CALCULATED PROPERTIES

• Acid pKa: 15.515631
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2529092
• LogD (pH = 7.4): 2.2529092
• Log P: 2.2529092
• Molar Refractivity: 48.1429 cm^3
• Polarizability: 18.758211 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%