7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 239079
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: N1C(=O)NC2(C1=O)CCSC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CSCC2
• InChI: InChI=1S/C6H8N2O2S/c9-4-6(1-2-11-3-6)8-5(10)7-4/h1-3H2,(H2,7,8,9,10)
• InChIKey: MDNCSTBDLRSGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• Synonyms: 7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

Database IDs

• MDL Number: MFCD06363493
• PubChem SID: 164294989
• PubChem CID: 4868343

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.5867365
• Log P: -0.5852803
• Molar Refractivity: 40.8276 cm^3
• Polarizability: 15.907181 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.8688345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.58529866

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -1.179

Product Information

• Purity: 95%