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

• ChemBase ID: 235627
• Molecular Formular: C13H15NO3S2
• Molecular Mass: 297.3931
• Monoisotopic Mass: 297.04933535
• SMILES: C12(N(C(=O)CS1)Cc1ccccc1)CS(=O)(=O)CC2
• Canonical SMILES: O=C1CSC2(N1Cc1ccccc1)CCS(=O)(=O)C2
• InChI: InChI=1S/C13H15NO3S2/c15-12-9-18-13(6-7-19(16,17)10-13)14(12)8-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: NFLZBELSPJFBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08143598
• PubChem SID: 164291537
• PubChem CID: 22694167

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7630977
• LogD (pH = 7.4): 0.7630977
• Log P: 0.7630977
• Molar Refractivity: 74.8431 cm^3
• Polarizability: 30.24253 Å^3
• Polar Surface Area: 54.45 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.128

Product Information

• Purity: 95%