sodium {1,5-dioxo-9-oxa-2,4-diazaspiro[5.5]undec-2-en-3-yl}sulfanide

• ChemBase ID: 121812
• Molecular Formular: C8H9N2NaO3S
• Molecular Mass: 236.22343
• Monoisotopic Mass: 236.02315744
• SMILES: N1=C(NC(=O)C2(C1=O)CCOCC2)[S-].[Na+]
• Canonical SMILES: [S-]C1=NC(=O)C2(C(=O)N1)CCOCC2.[Na+]
• InChI: InChI=1S/C8H10N2O3S.Na/c11-5-8(1-3-13-4-2-8)6(12)10-7(14)9-5;/h1-4H2,(H2,9,10,11,12,14);/q;+1/p-1
• InChIKey: XIOXCODBNCURDO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium {1,5-dioxo-9-oxa-2,4-diazaspiro[5.5]undec-2-en-3-yl}sulfanide
• IUPAC Traditional name: sodium {1,5-dioxo-9-oxa-2,4-diazaspiro[5.5]undec-2-en-3-yl}sulfanide
• Synonyms: sodium 1,5-dioxo-9-oxa-2,4-diazaspiro[5.5]undec-2-ene-3-thiolate

Database IDs

• PubChem SID: 162216165
• PubChem CID: 23683212

CALCULATED PROPERTIES

• Acid pKa: 6.4146547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15963973
• LogD (pH = 7.4): -0.9123097
• Log P: -0.11354368
• Molar Refractivity: 51.7905 cm^3
• Polarizability: 20.13867 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+