2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid

C8H12NO3S2+ — CID 19826817

IUPAC2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid
SMILESCSc1cccc[n+]1CCS(=O)(=O)O
InChIInChI=1S/C8H11NO3S2/c1-13-8-4-2-3-5-9(8)6-7-14(10,11)12/h2-5H,6-7H2,1H3/p+1
InChIKeyLEZCFFUYIZNYKH-UHFFFAOYSA-O
MW234.32 g/mol
LogP0.58
Rot. Bonds4

About 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid

2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid (PubChem CID 19826817) has the molecular formula C8H12NO3S2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid
PubChem CID19826817
Molecular FormulaC8H12NO3S2+
Molecular Weight234.32 g/mol
Exact Mass234.03
IUPAC Name2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid
SMILESCSc1cccc[n+]1CCS(=O)(=O)O
InChIInChI=1S/C8H11NO3S2/c1-13-8-4-2-3-5-9(8)6-7-14(10,11)12/h2-5H,6-7H2,1H3/p+1
InChIKeyLEZCFFUYIZNYKH-UHFFFAOYSA-O
XLogP0.58
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid
CID 19826841
4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 18964366
fluorobenzene;propane-1-sulfonic acid
CID 174515950
bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 126959045
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
(4-methylsulfanylpyridin-1-ium-1-yl)methanesulfonic acid
CID 19826772
4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
CID 43833965
trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
CID 134344418
2-ethyl-1-propylpyridin-1-ium;methanesulfonate
CID 171570778
3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane
CID 58100795
4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 87598434
2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
CID 58913237

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid (CID 19826817) is 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid is CSc1cccc[n+]1CCS(=O)(=O)O.
What is the InChIKey of 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid?
The InChIKey is LEZCFFUYIZNYKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO3S2/c1-13-8-4-2-3-5-9(8)6-7-14(10,11)12/h2-5H,6-7H2,1H3/p+1.
What are the key properties of 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid?
2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid has a molecular weight of 234.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid is sourced from PubChem (CID 19826817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).