2-thia-7-azaspiro[4.4]nonane-6,8-dione

• ChemBase ID: 265550
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: C1(=O)NC(=O)CC21CSCC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CSCC2
• InChI: InChI=1S/C7H9NO2S/c9-5-3-7(6(10)8-5)1-2-11-4-7/h1-4H2,(H,8,9,10)
• InChIKey: NSQVQHZPFVQGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-thia-7-azaspiro[4.4]nonane-6,8-dione
• IUPAC Traditional name: 2-thia-7-azaspiro[4.4]nonane-6,8-dione
• Synonyms: 2-thia-7-azaspiro[4.4]nonane-6,8-dione

Database IDs

• MDL Number: MFCD11207850
• PubChem SID: 164321460
• PubChem CID: 43155377

CALCULATED PROPERTIES

• Acid pKa: 10.115311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11418479
• LogD (pH = 7.4): -0.11500055
• Log P: -0.11417438
• Molar Refractivity: 42.1288 cm^3
• Polarizability: 16.56593 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.654

Product Information

• Purity: 95%