5,5-bis(hydroxymethyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 71704
• Molecular Formular: C5H7NO4S
• Molecular Mass: 177.17838
• Monoisotopic Mass: 177.00957871
• SMILES: S1C(C(=O)NC1=O)(CO)CO
• Canonical SMILES: OCC1(CO)SC(=O)NC1=O
• InChI: InChI=1S/C5H7NO4S/c7-1-5(2-8)3(9)6-4(10)11-5/h7-8H,1-2H2,(H,6,9,10)
• InChIKey: XNYJWZMBJIYSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-bis(hydroxymethyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 5,5-bis(hydroxymethyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 5,5-Bis(hydroxymethyl)-1,3-thiazolidine-2,4-dione

Database IDs

• PubChem SID: 162103683
• PubChem CID: 12980478

CALCULATED PROPERTIES

• Acid pKa: 6.219434
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.444947
• LogD (pH = 7.4): -2.5091352
• Log P: -1.370054
• Molar Refractivity: 37.8342 cm^3
• Polarizability: 15.069834 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT