(4S)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1λ6,7,2-thieno[3,2-e][1λ6,2]thiazine-6-sulfonamide

• ChemBase ID: 288107
• Molecular Formular: C10H16N2O6S3
• Molecular Mass: 356.43884
• Monoisotopic Mass: 356.01704924
• SMILES: O=S(=O)(c1sc2c(c1)[C@@H](CN(S2(=O)=O)CCCOC)O)N
• Canonical SMILES: COCCCN1C[C@@H](O)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H16N2O6S3/c1-18-4-2-3-12-6-8(13)7-5-9(20(11,14)15)19-10(7)21(12,16)17/h5,8,13H,2-4,6H2,1H3,(H2,11,14,15)/t8-/m1/s1
• InChIKey: UHIWBQIWXWWDKT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1λ^6,7,2-thieno[3,2-e][1λ^6,2]thiazine-6-sulfonamide
• IUPAC Traditional name: (4S)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3H,4H-1λ^6,7,2-thieno[3,2-e][1λ^6,2]thiazine-6-sulfonamide
• Synonyms: (S)-4-Hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

Database IDs

• CAS Number: 154127-42-1
• MDL Number: MFCD09033313
• PubChem SID: 180673638
• PubChem CID: 15225314

CALCULATED PROPERTIES

• Acid pKa: 8.160263
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1218703
• LogD (pH = 7.4): -1.1820606
• Log P: -1.12103
• Molar Refractivity: 76.0188 cm^3
• Polarizability: 31.548412 Å^3
• Polar Surface Area: 127.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%