4-phenyl-1,7λ6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

• ChemBase ID: 235626
• Molecular Formular: C12H13NO3S2
• Molecular Mass: 283.36652
• Monoisotopic Mass: 283.03368528
• SMILES: C12(N(C(=O)CS1)c1ccccc1)CS(=O)(=O)CC2
• Canonical SMILES: O=C1CSC2(N1c1ccccc1)CCS(=O)(=O)C2
• InChI: InChI=1S/C12H13NO3S2/c14-11-8-17-12(6-7-18(15,16)9-12)13(11)10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: BQUMFJLTYKSLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• IUPAC Traditional name: 4-phenyl-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• Synonyms: 4-phenyl-1,7$l^{6}-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

Database IDs

• MDL Number: MFCD08143363
• PubChem SID: 164291536
• PubChem CID: 16805436

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.69658303
• LogD (pH = 7.4): 0.69658303
• Log P: 0.69658303
• Molar Refractivity: 70.0081 cm^3
• Polarizability: 28.39899 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.600752
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.305

Product Information

• Purity: 95%