2-(propan-2-yl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 290966
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: CC(N1CCCS1(=O)=O)C
• Canonical SMILES: CC(N1CCCS1(=O)=O)C
• InChI: InChI=1S/C6H13NO2S/c1-6(2)7-4-3-5-10(7,8)9/h6H,3-5H2,1-2H3
• InChIKey: XVRXCPBNKJSGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-isopropyl-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-Isopropylisothiazolidine 1,1-dioxide

Database IDs

• CAS Number: 279669-65-7
• PubChem SID: 180676497
• PubChem CID: 10749528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2738904
• LogD (pH = 7.4): -0.2738904
• Log P: -0.2738904
• Molar Refractivity: 40.0479 cm^3
• Polarizability: 16.405636 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%