3,5-dimethyl-2H-1λ6,2,6-thiadiazine-1,1-dione

• ChemBase ID: 250584
• Molecular Formular: C5H8N2O2S
• Molecular Mass: 160.19422
• Monoisotopic Mass: 160.03064851
• SMILES: S1(=O)(=O)N=C(C=C(N1)C)C
• Canonical SMILES: CC1=CC(=NS(=O)(=O)N1)C
• InChI: InChI=1S/C5H8N2O2S/c1-4-3-5(2)7-10(8,9)6-4/h3,6H,1-2H3
• InChIKey: GPTGKRKEDDOMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2H-1λ^6,2,6-thiadiazine-1,1-dione
• IUPAC Traditional name: 3,5-dimethyl-2H-1λ^6,2,6-thiadiazine-1,1-dione
• Synonyms: 3,5-dimethyl-2H-1,2,6-thiadiazine 1,1-dioxide

Database IDs

• CAS Number: 697-44-9
• MDL Number: MFCD00129653
• PubChem SID: 164306494
• PubChem CID: 4465476

CALCULATED PROPERTIES

• Acid pKa: 11.372335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8157296
• LogD (pH = 7.4): -0.81577003
• Log P: -0.81572866
• Molar Refractivity: 39.0734 cm^3
• Polarizability: 15.0842285 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%