1-methylsulfinylpyridin-1-ium chloride

C6H8ClNOS — CID 19788518

IUPAC1-methylsulfinylpyridin-1-ium chloride
SMILESCS(=O)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C6H8NOS.ClH/c1-9(8)7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyDEZXLIKYLUMNCW-UHFFFAOYSA-M
MW177.66 g/mol
LogP-2.88
Rot. Bonds1

About 1-methylsulfinylpyridin-1-ium chloride

1-methylsulfinylpyridin-1-ium chloride (PubChem CID 19788518) has the molecular formula C6H8ClNOS and a molecular weight of 177.66 g/mol. Its IUPAC name is 1-methylsulfinylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-methylsulfinylpyridin-1-ium chloride
PubChem CID19788518
Molecular FormulaC6H8ClNOS
Molecular Weight177.66 g/mol
Exact Mass177.00
IUPAC Name1-methylsulfinylpyridin-1-ium chloride
SMILESCS(=O)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C6H8NOS.ClH/c1-9(8)7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyDEZXLIKYLUMNCW-UHFFFAOYSA-M
XLogP-2.88
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.66
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-1-ium-1-ylmethanesulfinate chloride
CID 174846939
tris(1-ethylpyridin-1-ium);trichloride
CID 175102745
bis(1-ethylpyridin-1-ium);bromide;chloride
CID 70621329
1-methylsulfonylpyridin-1-ium chloride
CID 71400165
hydrogen peroxide;methylsulfinylmethane
CID 175320935
1-methylpyridin-1-ium;oxozinc;iodide
CID 174764839
methylsulfinylmethane
CID 21183497
1-benzylpyridin-1-ium;ethane
CID 90840399
N,N-dimethylpyridin-1-ium-1-carboxamide chloride
CID 14274036
1-(2-methoxyethyl)pyridin-1-ium chloride
CID 15355439
CID 158922547
CID 158922547
benzene;thionyl dichloride
CID 18188255

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylpyridin-1-ium chloride?
The IUPAC name of 1-methylsulfinylpyridin-1-ium chloride (CID 19788518) is 1-methylsulfinylpyridin-1-ium chloride.
What is the SMILES notation for 1-methylsulfinylpyridin-1-ium chloride?
The canonical SMILES for 1-methylsulfinylpyridin-1-ium chloride is CS(=O)[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-methylsulfinylpyridin-1-ium chloride?
The InChIKey is DEZXLIKYLUMNCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NOS.ClH/c1-9(8)7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methylsulfinylpyridin-1-ium chloride?
1-methylsulfinylpyridin-1-ium chloride has a molecular weight of 177.66 g/mol, XLogP of -2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylpyridin-1-ium chloride is sourced from PubChem (CID 19788518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).