2-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)acetic acid

• ChemBase ID: 30760
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: S1(=O)(=O)N(CC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CN1CCCCS1(=O)=O
• InChI: InChI=1S/C6H11NO4S/c8-6(9)5-7-3-1-2-4-12(7,10)11/h1-5H2,(H,8,9)
• InChIKey: HQKJYAGNQSMRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)acetic acid
• IUPAC Traditional name: (1,1-dioxo-1$l^{6},2-thiazinan-2-yl)acetic acid
• Synonyms: (1,1-Dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-acetic acid

Database IDs

• MDL Number: MFCD11053207
• PubChem SID: 160994067
• PubChem CID: 28916976

CALCULATED PROPERTIES

• Acid pKa: 3.2960343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2385452
• LogD (pH = 7.4): -4.478865
• Log P: -1.0519274
• Molar Refractivity: 41.6097 cm^3
• Polarizability: 17.080664 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false