morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane

C11H12F3N3O4S2 — CID 155546070

IUPACmorpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane
SMILESO=[N+]([O-])c1ccc(S(=O)(=NSC(F)(F)F)N2CCOCC2)cc1
InChIInChI=1S/C11H12F3N3O4S2/c12-11(13,14)22-15-23(20,16-5-7-21-8-6-16)10-3-1-9(2-4-10)17(18)19/h1-4H,5-8H2
InChIKeyGJILLEQDEVCAJZ-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.84
Rot. Bonds4

About morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane

morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane (PubChem CID 155546070) has the molecular formula C11H12F3N3O4S2 and a molecular weight of 371.36 g/mol. Its IUPAC name is morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane.

Molecular Properties

Compound Namemorpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane
PubChem CID155546070
Molecular FormulaC11H12F3N3O4S2
Molecular Weight371.36 g/mol
Exact Mass371.02
IUPAC Namemorpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane
SMILESO=[N+]([O-])c1ccc(S(=O)(=NSC(F)(F)F)N2CCOCC2)cc1
InChIInChI=1S/C11H12F3N3O4S2/c12-11(13,14)22-15-23(20,16-5-7-21-8-6-16)10-3-1-9(2-4-10)17(18)19/h1-4H,5-8H2
InChIKeyGJILLEQDEVCAJZ-UHFFFAOYSA-N
XLogP2.84
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane?
The IUPAC name of morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane (CID 155546070) is morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane.
What is the SMILES notation for morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane?
The canonical SMILES for morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane is O=[N+]([O-])c1ccc(S(=O)(=NSC(F)(F)F)N2CCOCC2)cc1.
What is the InChIKey of morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane?
The InChIKey is GJILLEQDEVCAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4S2/c12-11(13,14)22-15-23(20,16-5-7-21-8-6-16)10-3-1-9(2-4-10)17(18)19/h1-4H,5-8H2.
What are the key properties of morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane?
morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane has a molecular weight of 371.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-(4-nitrophenyl)-oxo-(trifluoromethylsulfanylimino)-λ6-sulfane is sourced from PubChem (CID 155546070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).