4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium

C8H9F3NS+ — CID 22156630

IUPAC4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium
SMILESCSc1cc[n+](CC(F)(F)F)cc1
InChIInChI=1S/C8H9F3NS/c1-13-7-2-4-12(5-3-7)6-8(9,10)11/h2-5H,6H2,1H3/q+1
InChIKeyZWLIWTJCQQXKCC-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.26
Rot. Bonds2

About 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium

4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium (PubChem CID 22156630) has the molecular formula C8H9F3NS+ and a molecular weight of 208.23 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium
PubChem CID22156630
Molecular FormulaC8H9F3NS+
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium
SMILESCSc1cc[n+](CC(F)(F)F)cc1
InChIInChI=1S/C8H9F3NS/c1-13-7-2-4-12(5-3-7)6-8(9,10)11/h2-5H,6H2,1H3/q+1
InChIKeyZWLIWTJCQQXKCC-UHFFFAOYSA-N
XLogP2.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfanylpyridin-1-ium-1-yl)acetic acid
CID 19826816
1-methyl-4-methylsulfanylpyridin-1-ium
CID 3040626
(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid
CID 19826772
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
1-ethyl-4-methylsulfanylbenzene
CID 142218139
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
4-methylsulfanyl-1-[(1-oxidopyridin-1-ium-4-yl)methyl]pyridin-1-ium chloride
CID 67887873
1-(4-methylsulfanylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712799
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine
CID 84698548

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
The IUPAC name of 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium (CID 22156630) is 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium.
What is the SMILES notation for 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
The canonical SMILES for 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium is CSc1cc[n+](CC(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
The InChIKey is ZWLIWTJCQQXKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3NS/c1-13-7-2-4-12(5-3-7)6-8(9,10)11/h2-5H,6H2,1H3/q+1.
What are the key properties of 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium?
4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium has a molecular weight of 208.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyridin-1-ium is sourced from PubChem (CID 22156630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).