5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium

C9H10F3NOS — CID 86707234

IUPAC5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
SMILESCSC(C)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C9H10F3NOS/c1-6(15-2)7-3-4-8(9(10,11)12)13(14)5-7/h3-6H,1-2H3
InChIKeyAARWIXQAQSPUQY-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.76
Rot. Bonds2

About 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium

5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium (PubChem CID 86707234) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
PubChem CID86707234
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
SMILESCSC(C)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C9H10F3NOS/c1-6(15-2)7-3-4-8(9(10,11)12)13(14)5-7/h3-6H,1-2H3
InChIKeyAARWIXQAQSPUQY-UHFFFAOYSA-N
XLogP2.76
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium (CID 86707234) is 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium is CSC(C)c1ccc(C(F)(F)F)[n+]([O-])c1.
What is the InChIKey of 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
The InChIKey is AARWIXQAQSPUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-6(15-2)7-3-4-8(9(10,11)12)13(14)5-7/h3-6H,1-2H3.
What are the key properties of 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium has a molecular weight of 237.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfanylethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 86707234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).