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

C15H22F3NO4S — CID 139756433

IUPAC2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c(SCCOCCOCCOCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C15H22F3NO4S/c1-12-13(2)19(20)4-3-14(12)24-10-9-22-6-5-21-7-8-23-11-15(16,17)18/h3-4H,5-11H2,1-2H3
InChIKeyGZIXIECJDZOWMS-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.64
Rot. Bonds11

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

2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium (PubChem CID 139756433) has the molecular formula C15H22F3NO4S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium
PubChem CID139756433
Molecular FormulaC15H22F3NO4S
Molecular Weight369.41 g/mol
Exact Mass369.12
IUPAC Name2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c(SCCOCCOCCOCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C15H22F3NO4S/c1-12-13(2)19(20)4-3-14(12)24-10-9-22-6-5-21-7-8-23-11-15(16,17)18/h3-4H,5-11H2,1-2H3
InChIKeyGZIXIECJDZOWMS-UHFFFAOYSA-N
XLogP2.64
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.64
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

N-methoxy-N-methyl-2-[[4-(trifluoromethyl)-3-pyridinyl]sulfanyl]acetamide
CID 4648750
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
3-Methyl-4-methylsulfanyl-2-(trifluoromethyl)pyridine
CID 124171957
2-(Fluoromethyl)-3-methyl-4-methylsulfanylpyridine
CID 126480952
2,3-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756423

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium?
The IUPAC name of 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium (CID 139756433) is 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium?
The canonical SMILES for 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium is Cc1c(SCCOCCOCCOCC(F)(F)F)cc[n+]([O-])c1C.
What is the InChIKey of 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium?
The InChIKey is GZIXIECJDZOWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO4S/c1-12-13(2)19(20)4-3-14(12)24-10-9-22-6-5-21-7-8-23-11-15(16,17)18/h3-4H,5-11H2,1-2H3.
What are the key properties of 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium?
2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium has a molecular weight of 369.41 g/mol, XLogP of 2.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 139756433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).