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

• ChemBase ID: 12454
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: C1C(CS(=O)(=O)C1)NCC(CO)O
• Canonical SMILES: OCC(CNC1CCS(=O)(=O)C1)O
• InChI: InChI=1S/C7H15NO4S/c9-4-7(10)3-8-6-1-2-13(11,12)5-6/h6-10H,1-5H2
• InChIKey: OTEWYXHAMMFDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydroxypropyl)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(2,3-dihydroxypropyl)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 3-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl-amino)-propane-1,2-diol

Database IDs

• CAS Number: 305855-91-8
• MDL Number: MFCD00456622
• PubChem SID: 160975761
• PubChem CID: 2831186

CALCULATED PROPERTIES

• Acid pKa: 14.004182
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.1070375
• LogD (pH = 7.4): -3.3786938
• Log P: -2.7332318
• Molar Refractivity: 47.4992 cm^3
• Polarizability: 19.950472 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false