2-(3-aminophenyl)-1$l^{6},2-thiazinane-1,1-dione

• ChemBase ID: 31803
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S1(=O)(=O)N(c2cc(N)ccc2)CCCC1
• Canonical SMILES: Nc1cccc(c1)N1CCCCS1(=O)=O
• InChI: InChI=1S/C10H14N2O2S/c11-9-4-3-5-10(8-9)12-6-1-2-7-15(12,13)14/h3-5,8H,1-2,6-7,11H2
• InChIKey: JTZFZDZLWRXIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09261784
• PubChem SID: 160995110
• PubChem CID: 16642510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.275936
• LogD (pH = 7.4): 0.298822
• Log P: 0.2991218
• Molar Refractivity: 60.0031 cm^3
• Polarizability: 23.425411 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false