4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium

C13H20FNO3S — CID 139756454

IUPAC4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium
SMILESCc1c(SCCOCCOCCF)cc[n+]([O-])c1C
InChIInChI=1S/C13H20FNO3S/c1-11-12(2)15(16)5-3-13(11)19-10-9-18-8-7-17-6-4-14/h3,5H,4,6-10H2,1-2H3
InChIKeyHJRDOMVCOARINT-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.03
Rot. Bonds9

About 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium

4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium (PubChem CID 139756454) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium
PubChem CID139756454
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium
SMILESCc1c(SCCOCCOCCF)cc[n+]([O-])c1C
InChIInChI=1S/C13H20FNO3S/c1-11-12(2)15(16)5-3-13(11)19-10-9-18-8-7-17-6-4-14/h3,5H,4,6-10H2,1-2H3
InChIKeyHJRDOMVCOARINT-UHFFFAOYSA-N
XLogP2.03
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
CID 18404140
[3-Methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-2-yl]methanol
CID 18404146
2,3-Dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
CID 54015749
4-[2-(2-(2,2,2-Trifluoroethoxy)-ethoxy)ethyl]thio-3-methylpyridine-1-oxide
CID 66739713
2,3-Dimethyl-1-oxido-4-[4-(2,2,2-trifluoroethoxy)butylsulfanyl]pyridin-1-ium
CID 85754264
5-(1-(methylthio)ethyl)-2-(trifluoromethyl)pyridine N-oxide
CID 86707234
5-(2-Methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
CID 90019917
5-(Methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
CID 90290610
4-Benzylsulfanyl-2-(fluoromethyl)pyridine
CID 117959089
3-Methyl-4-methylsulfanyl-2-(trifluoromethyl)pyridine
CID 124171957
2-(Fluoromethyl)-3-methyl-4-methylsulfanylpyridine
CID 126480952
2-[(E)-2-ethoxyethenyl]-5-fluoro-4-methylsulfanylpyridine
CID 139343840

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium (CID 139756454) is 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium is Cc1c(SCCOCCOCCF)cc[n+]([O-])c1C.
What is the InChIKey of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium?
The InChIKey is HJRDOMVCOARINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-11-12(2)15(16)5-3-13(11)19-10-9-18-8-7-17-6-4-14/h3,5H,4,6-10H2,1-2H3.
What are the key properties of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium?
4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium has a molecular weight of 289.37 g/mol, XLogP of 2.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 139756454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).