2-methyl-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 290997
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: CN1CCCS1(=O)=O
• Canonical SMILES: CN1CCCS1(=O)=O
• InChI: InChI=1S/C4H9NO2S/c1-5-3-2-4-8(5,6)7/h2-4H2,1H3
• InChIKey: GGUJLVPQFOPIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83634-83-7
• PubChem SID: 180676528
• PubChem CID: 15577564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0472734
• LogD (pH = 7.4): -1.0472734
• Log P: -1.0472734
• Molar Refractivity: 30.8805 cm^3
• Polarizability: 12.757984 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%