2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium

C16H15ClF3NO2S — CID 13477847

IUPAC2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium
SMILESCc1cc[n+]([O-])c(SC(C)c2cc(Cl)ccc2OCC(F)(F)F)c1
InChIInChI=1S/C16H15ClF3NO2S/c1-10-5-6-21(22)15(7-10)24-11(2)13-8-12(17)3-4-14(13)23-9-16(18,19)20/h3-8,11H,9H2,1-2H3
InChIKeyBXBJTTUZPSUWHO-UHFFFAOYSA-N
MW377.82 g/mol
LogP5.08
Rot. Bonds5

About 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium

2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium (PubChem CID 13477847) has the molecular formula C16H15ClF3NO2S and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium
PubChem CID13477847
Molecular FormulaC16H15ClF3NO2S
Molecular Weight377.82 g/mol
Exact Mass377.05
IUPAC Name2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium
SMILESCc1cc[n+]([O-])c(SC(C)c2cc(Cl)ccc2OCC(F)(F)F)c1
InChIInChI=1S/C16H15ClF3NO2S/c1-10-5-6-21(22)15(7-10)24-11(2)13-8-12(17)3-4-14(13)23-9-16(18,19)20/h3-8,11H,9H2,1-2H3
InChIKeyBXBJTTUZPSUWHO-UHFFFAOYSA-N
XLogP5.08
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.82
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium (CID 13477847) is 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium is Cc1cc[n+]([O-])c(SC(C)c2cc(Cl)ccc2OCC(F)(F)F)c1.
What is the InChIKey of 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium?
The InChIKey is BXBJTTUZPSUWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2S/c1-10-5-6-21(22)15(7-10)24-11(2)13-8-12(17)3-4-14(13)23-9-16(18,19)20/h3-8,11H,9H2,1-2H3.
What are the key properties of 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium?
2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium has a molecular weight of 377.82 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethylsulfanyl]-4-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 13477847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).