diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane

C19H23F4N3O3S2 — CID 146272190

IUPACdiethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane
SMILESCCSc1cc(N=S(=O)(CC)CC)c[n+]([O-])c1-c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C19H23F4N3O3S2/c1-4-30-16-9-13(25-31(28,5-2)6-3)11-26(27)17(16)15-8-7-14(10-24-15)29-12-19(22,23)18(20)21/h7-11,18H,4-6,12H2,1-3H3
InChIKeyZCYUHMFSGFAMLG-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.91
Rot. Bonds10

About diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane

diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane (PubChem CID 146272190) has the molecular formula C19H23F4N3O3S2 and a molecular weight of 481.54 g/mol. Its IUPAC name is diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namediethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane
PubChem CID146272190
Molecular FormulaC19H23F4N3O3S2
Molecular Weight481.54 g/mol
Exact Mass481.11
IUPAC Namediethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane
SMILESCCSc1cc(N=S(=O)(CC)CC)c[n+]([O-])c1-c1ccc(OCC(F)(F)C(F)F)cn1
InChIInChI=1S/C19H23F4N3O3S2/c1-4-30-16-9-13(25-31(28,5-2)6-3)11-26(27)17(16)15-8-7-14(10-24-15)29-12-19(22,23)18(20)21/h7-11,18H,4-6,12H2,1-3H3
InChIKeyZCYUHMFSGFAMLG-UHFFFAOYSA-N
XLogP4.91
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane with MolForge

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Launch Full Analysis

Related Compounds

5-ethylsulfonyl-1-methoxy-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-amine
CID 146272189
1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethanone
CID 83119686
5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl chloride
CID 121268116
N-methyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]propan-1-amine
CID 112584809
(Z)-2-ethylsulfanyl-1-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethenamine
CID 129093045
1-[5-ethylsulfanyl-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-1-oxidopyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
CID 156895226
(1R)-1-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-1-amine
CID 29004969
2-(2,2,3,3-tetrafluoropropoxy)anthracene-9,10-dione
CID 21180057
6-(2,2,3,3-tetrafluoropropoxy)naphthalene-2-carbaldehyde
CID 10779540
4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
CID 4197247
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166732
N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]butane-1-sulfonamide
CID 22203475

Frequently Asked Questions

What is the IUPAC name of diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane?
The IUPAC name of diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane (CID 146272190) is diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane is CCSc1cc(N=S(=O)(CC)CC)c[n+]([O-])c1-c1ccc(OCC(F)(F)C(F)F)cn1.
What is the InChIKey of diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane?
The InChIKey is ZCYUHMFSGFAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O3S2/c1-4-30-16-9-13(25-31(28,5-2)6-3)11-26(27)17(16)15-8-7-14(10-24-15)29-12-19(22,23)18(20)21/h7-11,18H,4-6,12H2,1-3H3.
What are the key properties of diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane?
diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane has a molecular weight of 481.54 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[5-ethylsulfanyl-1-oxido-6-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]pyridin-1-ium-3-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 146272190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).