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

• ChemBase ID: 235613
• Molecular Formular: C12H20N2O4S2
• Molecular Mass: 320.4282
• Monoisotopic Mass: 320.08644913
• SMILES: C12(N(C(=O)CS1)CCN1CCOCC1)CS(=O)(=O)CC2
• Canonical SMILES: O=C1CSC2(N1CCN1CCOCC1)CCS(=O)(=O)C2
• InChI: InChI=1S/C12H20N2O4S2/c15-11-9-19-12(1-8-20(16,17)10-12)14(11)3-2-13-4-6-18-7-5-13/h1-10H2
• InChIKey: DZMVCRODDYLRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196416
• PubChem SID: 164291523
• PubChem CID: 71755546

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1866701
• LogD (pH = 7.4): -1.161561
• Log P: -1.1612314
• Molar Refractivity: 77.3241 cm^3
• Polarizability: 31.420958 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.385

Product Information

• Purity: 95%