2-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)-2-methylpropanoic acid

• ChemBase ID: 286069
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S1(=O)(=O)CCN(C(C(=O)O)(C)C)CC1
• Canonical SMILES: OC(=O)C(N1CCS(=O)(=O)CC1)(C)C
• InChI: InChI=1S/C8H15NO4S/c1-8(2,7(10)11)9-3-5-14(12,13)6-4-9/h3-6H2,1-2H3,(H,10,11)
• InChIKey: DYIGIFSYEYOLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-2-methylpropanoic acid
• Synonyms: 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD14608435
• PubChem SID: 180671600
• PubChem CID: 61266128

CALCULATED PROPERTIES

• Acid pKa: 0.98929363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5255384
• LogD (pH = 7.4): -3.9846246
• Log P: -1.5163791
• Molar Refractivity: 50.8817 cm^3
• Polarizability: 21.066273 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.074

Product Information

• Purity: 95%