2-amino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one

• ChemBase ID: 71705
• Molecular Formular: C5H10N2O3S
• Molecular Mass: 178.2095
• Monoisotopic Mass: 178.04121319
• SMILES: S1C(C(=O)NC1N)(CO)CO
• Canonical SMILES: OCC1(CO)SC(NC1=O)N
• InChI: InChI=1S/C5H10N2O3S/c6-4-7-3(10)5(1-8,2-9)11-4/h4,8-9H,1-2,6H2,(H,7,10)
• InChIKey: IKTNSKBOYUPVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
• IUPAC Traditional name: 2-amino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
• Synonyms: 2-Amino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one

Database IDs

• PubChem SID: 162103772
• PubChem CID: 56736920

CALCULATED PROPERTIES

• Acid pKa: 10.516635
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.8183098
• LogD (pH = 7.4): -1.3461269
• Log P: -1.3347399
• Molar Refractivity: 40.4732 cm^3
• Polarizability: 16.392092 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT