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

• ChemBase ID: 235334
• Molecular Formular: C13H15NO3S2
• Molecular Mass: 297.3931
• Monoisotopic Mass: 297.04933535
• SMILES: C12(N(C(=O)CS1)c1c(C)cccc1)CS(=O)(=O)CC2
• Canonical SMILES: O=C1CSC2(N1c1ccccc1C)CCS(=O)(=O)C2
• InChI: InChI=1S/C13H15NO3S2/c1-10-4-2-3-5-11(10)14-12(15)8-18-13(14)6-7-19(16,17)9-13/h2-5H,6-9H2,1H3
• InChIKey: PSEDKTRHDFFKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08143600
• PubChem SID: 164291244
• PubChem CID: 22694169

CALCULATED PROPERTIES

• Acid pKa: 17.599491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2100044
• LogD (pH = 7.4): 1.2100044
• Log P: 1.2100044
• Molar Refractivity: 75.0493 cm^3
• Polarizability: 30.158112 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%