1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium

C13H14NS+ — CID 59187657

IUPAC1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium
SMILESCSc1ccccc1-c1cccc[n+]1C
InChIInChI=1S/C13H14NS/c1-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15-2/h3-10H,1-2H3/q+1
InChIKeyPCUZWVJKYIBYTB-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.90
Rot. Bonds2

About 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium

1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium (PubChem CID 59187657) has the molecular formula C13H14NS+ and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium
PubChem CID59187657
Molecular FormulaC13H14NS+
Molecular Weight216.33 g/mol
Exact Mass216.08
IUPAC Name1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium
SMILESCSc1ccccc1-c1cccc[n+]1C
InChIInChI=1S/C13H14NS/c1-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15-2/h3-10H,1-2H3/q+1
InChIKeyPCUZWVJKYIBYTB-UHFFFAOYSA-N
XLogP2.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.90
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

1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
CID 153276035
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
CID 153315437
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
1-methyl-2-(1-methyltriphenylen-2-yl)pyridin-1-ium
CID 159416367
1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
CID 167365516
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 158240011
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
3,5-bis(1-methylpyridin-1-ium-2-yl)pyridine
CID 145493796
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 158988048
1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium
CID 59306168
1-methyl-2-(8-pyridin-2-ylnaphthalen-1-yl)pyridin-1-ium
CID 10574322

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium (CID 59187657) is 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium is CSc1ccccc1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium?
The InChIKey is PCUZWVJKYIBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NS/c1-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15-2/h3-10H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium?
1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium has a molecular weight of 216.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium is sourced from PubChem (CID 59187657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).