2-methyl-1λ6,2,5-thiadiazolidine-1,1-dione

• ChemBase ID: 294297
• Molecular Formular: C3H8N2O2S
• Molecular Mass: 136.17282
• Monoisotopic Mass: 136.03064851
• SMILES: CN1CCNS1(=O)=O
• Canonical SMILES: CN1CCNS1(=O)=O
• InChI: InChI=1S/C3H8N2O2S/c1-5-3-2-4-8(5,6)7/h4H,2-3H2,1H3
• InChIKey: SYFJRHFWDDLSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1λ^6,2,5-thiadiazolidine-1,1-dione
• IUPAC Traditional name: 2-methyl-1λ^6,2,5-thiadiazolidine-1,1-dione
• Synonyms: 2-Methyl-1,2,5-thiadiazolidine 1,1-dioxide

Database IDs

• CAS Number: 67104-97-6
• PubChem SID: 180679828
• PubChem CID: 10393280

CALCULATED PROPERTIES

• Acid pKa: 12.129821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4918019
• LogD (pH = 7.4): -1.4918078
• Log P: -1.4918007
• Molar Refractivity: 29.5627 cm^3
• Polarizability: 12.468353 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%