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

C12H15ClF3NO3S — CID 139756509

IUPAC3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c(Cl)c(SCCOCCOCC(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C12H15ClF3NO3S/c1-9-11(13)10(2-3-17(9)18)21-7-6-19-4-5-20-8-12(14,15)16/h2-3H,4-8H2,1H3
InChIKeyCUYWUUBVFKNBAT-UHFFFAOYSA-N
MW345.77 g/mol
LogP2.97
Rot. Bonds8

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

3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (PubChem CID 139756509) has the molecular formula C12H15ClF3NO3S and a molecular weight of 345.77 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
PubChem CID139756509
Molecular FormulaC12H15ClF3NO3S
Molecular Weight345.77 g/mol
Exact Mass345.04
IUPAC Name3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c(Cl)c(SCCOCCOCC(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C12H15ClF3NO3S/c1-9-11(13)10(2-3-17(9)18)21-7-6-19-4-5-20-8-12(14,15)16/h2-3H,4-8H2,1H3
InChIKeyCUYWUUBVFKNBAT-UHFFFAOYSA-N
XLogP2.97
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.97
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'}

Analyze 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium with MolForge

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Related Compounds

2-(Chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
CID 18404140
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
3-Chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine
CID 118248030
4-Tert-butylsulfanyl-3-chloro-2-(trifluoromethyl)pyridine
CID 124167734
3-Chloro-4-ethylsulfanyl-2-(trifluoromethyl)pyridine
CID 126480955
Methyl 3-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]propanoate
CID 134182832
2,3-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756423
2,3-Dimethyl-1-oxido-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756433
2-(Chloromethyl)-3-methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]pyridine
CID 139756435
4-[2-[2-(2-Fluoroethoxy)ethoxy]ethylsulfanyl]-2,3-dimethyl-1-oxidopyridin-1-ium
CID 139756454

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The IUPAC name of 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (CID 139756509) is 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The canonical SMILES for 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is Cc1c(Cl)c(SCCOCCOCC(F)(F)F)cc[n+]1[O-].
What is the InChIKey of 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The InChIKey is CUYWUUBVFKNBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO3S/c1-9-11(13)10(2-3-17(9)18)21-7-6-19-4-5-20-8-12(14,15)16/h2-3H,4-8H2,1H3.
What are the key properties of 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium has a molecular weight of 345.77 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 139756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).