(4S)-6-chloro-4-hydroxy-2H,3H,4H-1λ6,7,2-thieno[3,2-e][1λ6,2]thiazine-1,1-dione

• ChemBase ID: 293915
• Molecular Formular: C6H6ClNO3S2
• Molecular Mass: 239.69974
• Monoisotopic Mass: 238.94776274
• SMILES: O[C@H]1c2c(sc(Cl)c2)S(=O)(=O)NC1
• Canonical SMILES: Clc1cc2c(s1)S(=O)(=O)NC[C@H]2O
• InChI: InChI=1S/C6H6ClNO3S2/c7-5-1-3-4(9)2-8-13(10,11)6(3)12-5/h1,4,8-9H,2H2/t4-/m1/s1
• InChIKey: OFJGKGNJDCLNPM-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 160982-16-1
• MDL Number: MFCD09033311
• PubChem SID: 180679446
• PubChem CID: 11746721

CALCULATED PROPERTIES

• Acid pKa: 7.9587164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6389881
• LogD (pH = 7.4): 0.5478618
• Log P: 0.6403236
• Molar Refractivity: 47.8601 cm^3
• Polarizability: 20.06893 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%