2-(5-amino-2-methoxyphenyl)-1$l^{6},2-thiazinane-1,1-dione

• ChemBase ID: 31804
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S1(=O)(=O)N(c2cc(N)ccc2OC)CCCC1
• Canonical SMILES: COc1ccc(cc1N1CCCCS1(=O)=O)N
• InChI: InChI=1S/C11H16N2O3S/c1-16-11-5-4-9(12)8-10(11)13-6-2-3-7-17(13,14)15/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: UGERPWCSDOTZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-methoxyphenyl)-1$l^{6},2-thiazinane-1,1-dione; 2-(5-amino-2-methoxyphenyl)-1λ^6,2-thiazinane-1,1-dione
• IUPAC Traditional name: 2-(5-amino-2-methoxyphenyl)-1$l^{6},2-thiazinane-1,1-dione; 2-(5-amino-2-methoxyphenyl)-1λ^6,2-thiazinane-1,1-dione
• Synonyms: 3-(1,1-Dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-4-methoxy-phenylamine; 2-(5-amino-2-methoxyphenyl)-1,2-thiazinane 1,1-dioxide

Database IDs

• MDL Number: MFCD09261787
• PubChem SID: 160995111
• PubChem CID: 16642513

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.038266838
• LogD (pH = 7.4): 0.13998447
• Log P: 0.14145052
• Molar Refractivity: 66.4663 cm^3
• Polarizability: 25.966047 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false