N-(diethoxyphosphoryl)-1,3-dithiolan-2-imine

• ChemBase ID: 128946
• Molecular Formular: C7H14NO3PS2
• Molecular Mass: 255.294721
• Monoisotopic Mass: 255.01527194
• SMILES: O=P(OCC)(N=C1SCCS1)OCC
• Canonical SMILES: CCOP(=O)(N=C1SCCS1)OCC
• InChI: InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3
• InChIKey: ILBONRFSLATCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diethoxyphosphoryl)-1,3-dithiolan-2-imine
• IUPAC Traditional name: cyolane
• Synonyms: Cyclan; Phosfolan

Database IDs

• PubChem SID: 162223248
• PubChem CID: 13689
• Chemspider ID: 13098
• Wikipedia Title: Phosfolan

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8142145
• LogD (pH = 7.4): 1.8142151
• Log P: 1.8142151
• Molar Refractivity: 61.6714 cm^3
• Polarizability: 24.563917 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true