8λ6-thia-1,3-diazaspiro[4.5]decane-2,4,8,8-tetrone

• ChemBase ID: 270584
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: N1C(=O)NC2(C1=O)CCS(=O)(=O)CC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CCS(=O)(=O)CC2
• InChI: InChI=1S/C7H10N2O4S/c10-5-7(9-6(11)8-5)1-3-14(12,13)4-2-7/h1-4H2,(H2,8,9,10,11)
• InChIKey: JVWBXSSEPJUHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8λ^6-thia-1,3-diazaspiro[4.5]decane-2,4,8,8-tetrone
• IUPAC Traditional name: 8λ^6-thia-1,3-diazaspiro[4.5]decane-2,4,8,8-tetrone
• Synonyms: 8$l^{6}-thia-1,3-diazaspiro[4.5]decane-2,4,8,8-tetrone

Database IDs

• MDL Number: MFCD16040229
• PubChem SID: 164326494
• PubChem CID: 50990314

CALCULATED PROPERTIES

• Acid pKa: 9.57379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3820662
• LogD (pH = 7.4): -2.3848977
• Log P: -2.38203
• Molar Refractivity: 46.9159 cm^3
• Polarizability: 18.99975 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 327 - 329°C
• Hydrophobicity(logP): -3.479

Product Information

• Purity: 95%