1λ6,2-thiazetidine-1,1-dione

• ChemBase ID: 258435
• Molecular Formular: C2H5NO2S
• Molecular Mass: 107.1316
• Monoisotopic Mass: 107.00409941
• SMILES: S1(=O)(=O)NCC1
• Canonical SMILES: O=S1(=O)CCN1
• InChI: InChI=1S/C2H5NO2S/c4-6(5)2-1-3-6/h3H,1-2H2
• InChIKey: GNPXXOFTVXIOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02258342
• PubChem SID: 164314345
• PubChem CID: 12959053

CALCULATED PROPERTIES

• Acid pKa: 11.652375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3309095
• LogD (pH = 7.4): -1.3309307
• Log P: -1.3309091
• Molar Refractivity: 21.1184 cm^3
• Polarizability: 9.136865 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): -1.472

Product Information

• Purity: 95%