2-(4-amino-2-methoxyphenyl)-1$l^{6},2-thiazinane-1,1-dione

• ChemBase ID: 31802
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S1(=O)(=O)N(c2c(cc(cc2)N)OC)CCCC1
• Canonical SMILES: COc1cc(N)ccc1N1CCCCS1(=O)=O
• InChI: InChI=1S/C11H16N2O3S/c1-16-11-8-9(12)4-5-10(11)13-6-2-3-7-17(13,14)15/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: CMKKKPNZLMHNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09261782
• PubChem SID: 160995109
• PubChem CID: 16642508

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12961805
• LogD (pH = 7.4): 0.14129952
• Log P: 0.14145052
• Molar Refractivity: 66.4663 cm^3
• Polarizability: 25.965893 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