6-acetyl-1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one

• ChemBase ID: 82918
• Molecular Formular: C8H7NO2S2
• Molecular Mass: 213.27668
• Monoisotopic Mass: 212.99182047
• SMILES: s1c2c(cc1C(=O)C)NC(=O)CS2
• Canonical SMILES: O=C1CSc2c(N1)cc(s2)C(=O)C
• InChI: InChI=1S/C8H7NO2S2/c1-4(10)6-2-5-8(13-6)12-3-7(11)9-5/h2H,3H2,1H3,(H,9,11)
• InChIKey: NFJDUFIHRNIEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one
• IUPAC Traditional name: 6-acetyl-1H,3H-thieno[2,3-b][1,4]thiazin-2-one
• Synonyms: 6-acetyl-2,3-dihydro-1H-thieno[2,3-b][1,4]thiazin-2-one; 6-acetyl-1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one

Database IDs

• CAS Number: 151095-12-4
• MDL Number: MFCD00219772
• PubChem SID: 162070037
• PubChem CID: 2779302

CALCULATED PROPERTIES

• Acid pKa: 11.885737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86569315
• LogD (pH = 7.4): 0.8656798
• Log P: 0.86569333
• Molar Refractivity: 53.721 cm^3
• Polarizability: 20.030043 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.907

Product Information

• Purity: 95%