4,4-dimethyl-1λ6,2-thiazetidine-1,1,3-trione

• ChemBase ID: 286341
• Molecular Formular: C4H7NO3S
• Molecular Mass: 149.16828
• Monoisotopic Mass: 149.01466409
• SMILES: S1(=O)(=O)NC(=O)C1(C)C
• Canonical SMILES: O=C1NS(=O)(=O)C1(C)C
• InChI: InChI=1S/C4H7NO3S/c1-4(2)3(6)5-9(4,7)8/h1-2H3,(H,5,6)
• InChIKey: HWYSTNRVRZHFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1λ^6,2-thiazetidine-1,1,3-trione
• IUPAC Traditional name: 4,4-dimethyl-1λ^6,2-thiazetidine-1,1,3-trione
• Synonyms: 4,4-dimethyl-1$l^{6},2-thiazetidine-1,1,3-trione

Database IDs

• MDL Number: MFCD22196693
• PubChem SID: 180671872
• PubChem CID: 12225145

CALCULATED PROPERTIES

• Acid pKa: 3.6309597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2873353
• LogD (pH = 7.4): -1.3295851
• Log P: -0.3872144
• Molar Refractivity: 30.6523 cm^3
• Polarizability: 12.925507 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -1.131

Product Information

• Purity: 95%