3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

C13H18F3NO4S — CID 139756505

IUPAC3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCOc1c(SCCOCCOCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C13H18F3NO4S/c1-10-12(19-2)11(3-4-17(10)18)22-8-7-20-5-6-21-9-13(14,15)16/h3-4H,5-9H2,1-2H3
InChIKeyTXVRAJJUCWHMHH-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.32
Rot. Bonds9

About 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (PubChem CID 139756505) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
PubChem CID139756505
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCOc1c(SCCOCCOCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C13H18F3NO4S/c1-10-12(19-2)11(3-4-17(10)18)22-8-7-20-5-6-21-9-13(14,15)16/h3-4H,5-9H2,1-2H3
InChIKeyTXVRAJJUCWHMHH-UHFFFAOYSA-N
XLogP2.32
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3,4-Dimethoxy-2-(methylsulfanylmethyl)pyridine
CID 56679900
2-Propan-2-ylsulfanyl-3-(2,2,2-trifluoroethoxy)pyridine
CID 12992128
Pyridine, 3-methoxy-2-methyl-4-(2,2,2-trifluoroethoxy)-, 1-oxide
CID 14402953
2-Isopropylthio-3-difluoromethoxypyridine
CID 18954646
3-Methoxy-2-(thiophen-2-ylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 57111742
2-Methyl-5-(2,2,2-trifluoroethoxy)pyridine N-oxide
CID 66893521
5-[2-(2-Fluoroethoxy)ethoxy]-2-methyl-1-oxidopyridin-1-ium
CID 122423815
[5-Methoxy-2-(trifluoromethyl)-4-pyridinyl] thiohypoiodite
CID 138517138
5-(Difluoromethoxy)-4-methylsulfanyl-2-propan-2-ylpyridine
CID 138700757
[3-Methoxy-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756470
2-[[4-(Difluoromethoxy)cyclohexa-2,4-dien-1-yl]sulfinylmethyl]-3,4-dimethoxypyridine
CID 141042914
3-Methoxy-2-methylsulfanyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine
CID 141058414

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The IUPAC name of 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (CID 139756505) is 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The canonical SMILES for 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is COc1c(SCCOCCOCC(F)(F)F)cc[n+]([O-])c1C.
What is the InChIKey of 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The InChIKey is TXVRAJJUCWHMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c1-10-12(19-2)11(3-4-17(10)18)22-8-7-20-5-6-21-9-13(14,15)16/h3-4H,5-9H2,1-2H3.
What are the key properties of 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium has a molecular weight of 341.35 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 139756505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).