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

• ChemBase ID: 127478
• Molecular Formular: C6H12NO3PS2
• Molecular Mass: 241.268141
• Monoisotopic Mass: 240.99962188
• SMILES: O=P(OCC)(N=C1SCS1)OCC
• Canonical SMILES: CCOP(=O)(N=C1SCS1)OCC
• InChI: InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3
• InChIKey: RHJOIOVESMTJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diethoxyphosphoryl)-1,3-dithietan-2-imine
• IUPAC Traditional name: fosthietan
• Synonyms: Fosthietan

Database IDs

• PubChem SID: 162221797
• PubChem CID: 30684
• Chemspider ID: 28473
• Wikipedia Title: Fosthietan

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8751649
• LogD (pH = 7.4): 1.8751651
• Log P: 1.8751651
• Molar Refractivity: 56.4581 cm^3
• Polarizability: 22.7448 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true