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

C8H8F3NOS — CID 90290610

IUPAC5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
SMILESCSCc1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C8H8F3NOS/c1-14-5-6-2-3-7(8(9,10)11)12(13)4-6/h2-4H,5H2,1H3
InChIKeyFWFIENHMBDKAMQ-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.20
Rot. Bonds2

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

5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium (PubChem CID 90290610) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
PubChem CID90290610
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium
SMILESCSCc1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C8H8F3NOS/c1-14-5-6-2-3-7(8(9,10)11)12(13)4-6/h2-4H,5H2,1H3
InChIKeyFWFIENHMBDKAMQ-UHFFFAOYSA-N
XLogP2.20
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.20
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-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium (CID 90290610) is 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium is CSCc1ccc(C(F)(F)F)[n+]([O-])c1.
What is the InChIKey of 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
The InChIKey is FWFIENHMBDKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-14-5-6-2-3-7(8(9,10)11)12(13)4-6/h2-4H,5H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium?
5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium has a molecular weight of 223.22 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-1-oxido-2-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 90290610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).