1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 256718
• Molecular Formular: C3H7NO2S
• Molecular Mass: 121.15818
• Monoisotopic Mass: 121.01974947
• SMILES: S1(=O)(=O)NCCC1
• Canonical SMILES: O=S1(=O)CCCN1
• InChI: InChI=1S/C3H7NO2S/c5-7(6)3-1-2-4-7/h4H,1-3H2
• InChIKey: XGYCWCIGCYGQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 1λ^6,2-thiazolidine-1,1-dione
• Synonyms: isothiazolidine 1,1-dioxide

Database IDs

• CAS Number: 5908-62-3
• MDL Number: MFCD09802220
• PubChem SID: 164312628
• PubChem CID: 642157

CALCULATED PROPERTIES

• Acid pKa: 12.754556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2709495
• LogD (pH = 7.4): -1.2709512
• Log P: -1.2709495
• Molar Refractivity: 25.9838 cm^3
• Polarizability: 10.942864 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.913

Product Information

• Purity: 95%; 95+%