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

• ChemBase ID: 235628
• Molecular Formular: C12H13NO5S2
• Molecular Mass: 315.36532
• Monoisotopic Mass: 315.02351452
• SMILES: C12(S(=O)(=O)CC(=O)N1c1ccccc1)CS(=O)(=O)CC2
• Canonical SMILES: O=C1CS(=O)(=O)C2(N1c1ccccc1)CCS(=O)(=O)C2
• InChI: InChI=1S/C12H13NO5S2/c14-11-8-20(17,18)12(6-7-19(15,16)9-12)13(11)10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: RUWFRPATCCHKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08143601
• PubChem SID: 164291538
• PubChem CID: 22694170

CALCULATED PROPERTIES

• Acid pKa: 8.880178
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29234582
• LogD (pH = 7.4): -0.30628765
• Log P: -0.29216513
• Molar Refractivity: 70.8562 cm^3
• Polarizability: 29.604055 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.04

Product Information

• Purity: 95%