4-(2-phenylethyl)-1,7λ6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

• ChemBase ID: 235615
• Molecular Formular: C14H17NO3S2
• Molecular Mass: 311.41968
• Monoisotopic Mass: 311.06498541
• SMILES: C12(N(C(=O)CS1)CCc1ccccc1)CS(=O)(=O)CC2
• Canonical SMILES: O=C1CSC2(N1CCc1ccccc1)CCS(=O)(=O)C2
• InChI: InChI=1S/C14H17NO3S2/c16-13-10-19-14(7-9-20(17,18)11-14)15(13)8-6-12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: PBIPJUBQHDHJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• IUPAC Traditional name: 4-(2-phenylethyl)-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• Synonyms: 4-(2-phenylethyl)-1,7$l^{6}-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

Database IDs

• MDL Number: MFCD08143599
• PubChem SID: 164291525
• PubChem CID: 22694168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0517589
• LogD (pH = 7.4): 1.0517589
• Log P: 1.0517589
• Molar Refractivity: 79.5981 cm^3
• Polarizability: 32.079285 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%