3-hydroxy-4-[(2-methoxyethyl)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 30217
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S1(=O)(=O)CC(C(C1)O)NCCOC
• Canonical SMILES: COCCNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C7H15NO4S/c1-12-3-2-8-6-4-13(10,11)5-7(6)9/h6-9H,2-5H2,1H3
• InChIKey: MCKNDMCUGIAFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(2-methoxyethyl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-[(2-methoxyethyl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 4-(2-Methoxy-ethylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol

Database IDs

• MDL Number: MFCD02360579
• PubChem SID: 160993524
• PubChem CID: 3144944

CALCULATED PROPERTIES

• Acid pKa: 13.720615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.23706
• LogD (pH = 7.4): -2.5713193
• Log P: -2.150065
• Molar Refractivity: 46.9714 cm^3
• Polarizability: 20.018059 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false