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

C8H10NO2S+ — CID 19826841

IUPAC2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid
SMILESCSc1cccc[n+]1CC(=O)O
InChIInChI=1S/C8H9NO2S/c1-12-7-4-2-3-5-9(7)6-8(10)11/h2-5H,6H2,1H3/p+1
InChIKeyHMJRPNOROSYISU-UHFFFAOYSA-O
MW184.24 g/mol
LogP0.78
Rot. Bonds3

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

2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid (PubChem CID 19826841) has the molecular formula C8H10NO2S+ and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid
PubChem CID19826841
Molecular FormulaC8H10NO2S+
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC Name2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid
SMILESCSc1cccc[n+]1CC(=O)O
InChIInChI=1S/C8H9NO2S/c1-12-7-4-2-3-5-9(7)6-8(10)11/h2-5H,6H2,1H3/p+1
InChIKeyHMJRPNOROSYISU-UHFFFAOYSA-O
XLogP0.78
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid
CID 19826817
2-(2-ethoxypyridin-1-ium-1-yl)acetic acid
CID 23336901
2-(4-methylsulfanylpyridin-1-ium-1-yl)acetic acid
CID 19826816
2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
CID 82026320
2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
CID 126572963
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
(6S,7R)-7-amino-3-[(2-methylsulfanylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
CID 70403502
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
CID 87271110
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid (CID 19826841) is 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid is CSc1cccc[n+]1CC(=O)O.
What is the InChIKey of 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid?
The InChIKey is HMJRPNOROSYISU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9NO2S/c1-12-7-4-2-3-5-9(7)6-8(10)11/h2-5H,6H2,1H3/p+1.
What are the key properties of 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid?
2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid has a molecular weight of 184.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid is sourced from PubChem (CID 19826841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).