1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide

C8H10INO2S — CID 12574018

IUPAC1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide
SMILESCSc1cc(C(=O)O)cc[n+]1C.[I-]
InChIInChI=1S/C8H9NO2S.HI/c1-9-4-3-6(8(10)11)5-7(9)12-2;/h3-5H,1-2H3;1H
InChIKeyNHCULJDSTRPEKI-UHFFFAOYSA-N
MW311.14 g/mol
LogP-2.06
Rot. Bonds2

About 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide

1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide (PubChem CID 12574018) has the molecular formula C8H10INO2S and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide.

Molecular Properties

Compound Name1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide
PubChem CID12574018
Molecular FormulaC8H10INO2S
Molecular Weight311.14 g/mol
Exact Mass310.95
IUPAC Name1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide
SMILESCSc1cc(C(=O)O)cc[n+]1C.[I-]
InChIInChI=1S/C8H9NO2S.HI/c1-9-4-3-6(8(10)11)5-7(9)12-2;/h3-5H,1-2H3;1H
InChIKeyNHCULJDSTRPEKI-UHFFFAOYSA-N
XLogP-2.06
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
3-acetyl-4-methylsulfanylbenzoic acid
CID 22745163
1-[[4-carboxylato-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]methyl]-2-(4-carboxy-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-4-carboxylate
CID 59270620
oxophosphane;terephthalic acid
CID 175391404
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
terephthalic acid
CID 160582437
3,5-bis(methylsulfanyl)benzoic acid
CID 21445961
acetic acid;terephthalic acid
CID 158530154
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
CID 67200510
CID 67200510

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide?
The IUPAC name of 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide (CID 12574018) is 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide.
What is the SMILES notation for 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide?
The canonical SMILES for 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide is CSc1cc(C(=O)O)cc[n+]1C.[I-].
What is the InChIKey of 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide?
The InChIKey is NHCULJDSTRPEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S.HI/c1-9-4-3-6(8(10)11)5-7(9)12-2;/h3-5H,1-2H3;1H.
What are the key properties of 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide?
1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide has a molecular weight of 311.14 g/mol, XLogP of -2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylic acid iodide is sourced from PubChem (CID 12574018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).