3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidin-1-ium-1-olate

• ChemBase ID: 171984
• Molecular Formular: C10H17N2OS
• Molecular Mass: 213.31978
• Monoisotopic Mass: 213.10615917
• SMILES: C1C(C([N+](C1(C)C)[O-])(C)C)CN=C=S
• Canonical SMILES: S=C=NCC1CC([N+](C1(C)C)[O-])(C)C
• InChI: InChI=1S/C10H18N2OS/c1-9(2)5-8(6-11-7-14)10(3,4)12(9)13/h8,12H,5-6H2,1-4H3
• InChIKey: AGRMIKJHKYFTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidin-1-ium-1-olate
• IUPAC Traditional name: 3-(isothiocyanatomethyl)-2,2,5,5-tetramethylpyrrolidin-1-ium-1-olate
• Synonyms: 3-(Isothiocyanatomethyl)-PROXYL; 3-(Isothiocyanatomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy

Database IDs

• CAS Number: 78140-52-0
• PubChem SID: 164227894
• PubChem CID: 45039614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2756908
• LogD (pH = 7.4): -2.27491
• Log P: -2.2749
• Molar Refractivity: 71.7755 cm^3
• Polarizability: 23.952036 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

REFERENCES

• Morris, S., et al.: J. Pharm. Sci., 80, 149 (1991)