1λ6-thia-4-azaspiro[5.5]undecane-1,1-dione

• ChemBase ID: 236445
• Molecular Formular: C9H17NO2S
• Molecular Mass: 203.30178
• Monoisotopic Mass: 203.09799979
• SMILES: S1(=O)(=O)C2(CNCC1)CCCCC2
• Canonical SMILES: O=S1(=O)CCNCC21CCCCC2
• InChI: InChI=1S/C9H17NO2S/c11-13(12)7-6-10-8-9(13)4-2-1-3-5-9/h10H,1-8H2
• InChIKey: YOMJMEVABFAKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6-thia-4-azaspiro[5.5]undecane-1,1-dione
• IUPAC Traditional name: 1λ^6-thia-4-azaspiro[5.5]undecane-1,1-dione
• Synonyms: 1$l^{6}-thia-4-azaspiro[5.5]undecane-1,1-dione

Database IDs

• MDL Number: MFCD22196590
• PubChem SID: 164292355
• PubChem CID: 71755714

CALCULATED PROPERTIES

• Log P: 0.49489602
• Molar Refractivity: 51.4466 cm^3
• Polarizability: 21.56259 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.067929804
• LogD (pH = 7.4): 0.48583657

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%