(4S)-4-hydroxy-2-(3-methoxypropyl)-2H,3H,4H-1λ6,7,2-thieno[3,2-e][1λ6,2]thiazine-1,1-dione

• ChemBase ID: 167671
• Molecular Formular: C10H15NO4S2
• Molecular Mass: 277.3604
• Monoisotopic Mass: 277.04424997
• SMILES: N1(C[C@H](c2c(S1(=O)=O)scc2)O)CCCOC
• Canonical SMILES: COCCCN1C[C@@H](O)c2c(S1(=O)=O)scc2
• InChI: InChI=1S/C10H15NO4S2/c1-15-5-2-4-11-7-9(12)8-3-6-16-10(8)17(11,13)14/h3,6,9,12H,2,4-5,7H2,1H3/t9-/m1/s1
• InChIKey: XXDPMCCGFXTPIS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-2-(3-methoxypropyl)-2H,3H,4H-1λ^6,7,2-thieno[3,2-e][1λ^6,2]thiazine-1,1-dione
• IUPAC Traditional name: (4S)-4-hydroxy-2-(3-methoxypropyl)-3H,4H-1λ^6,7,2-thieno[3,2-e][1λ^6,2]thiazine-1,1-dione
• Synonyms: (4S)-3,4-Dihydro-2-(3-methoxypropyl)-2H-thieno[3,2-e]-1,2-thiazin-4-ol 1,1-Dioxide

Database IDs

• CAS Number: 1029324-91-1
• PubChem SID: 162261804
• PubChem CID: 25098537

CALCULATED PROPERTIES

• Acid pKa: 13.388106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10694323
• LogD (pH = 7.4): 0.10694279
• Log P: 0.106943235
• Molar Refractivity: 64.701 cm^3
• Polarizability: 26.055828 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Orange to Red Liquid

DETAILS

Toronto Research Chemicals - D449330

A byproduct formed during the synthesis of Brinzolamide