2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid

C9H9NO4S — CID 15732980

IUPAC2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(SCC(=O)O)n1
InChIInChI=1S/C9H9NO4S/c1-5-2-3-6(9(13)14)8(10-5)15-4-7(11)12/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyJTLGHWLRWCVZGN-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.26
Rot. Bonds4

About 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid

2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid (PubChem CID 15732980) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid
PubChem CID15732980
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(SCC(=O)O)n1
InChIInChI=1S/C9H9NO4S/c1-5-2-3-6(9(13)14)8(10-5)15-4-7(11)12/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyJTLGHWLRWCVZGN-UHFFFAOYSA-N
XLogP1.26
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-(2-methylpropylsulfanyl)pyridine-3-carboxylic acid
CID 62701108
2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid
CID 62701421
2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid
CID 60631564
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272
6-methyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62702619
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
CID 63380230
6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
CID 63238601
2-(iodomethyl)-6-methylpyridine-3-carboxylic acid
CID 89343867
2-acetyl-6-methylpyridine-3-carboxylic acid
CID 18320650
6-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyridine-3-carboxylic acid
CID 62848956
6-methyl-2-nitrosopyridine-3-carboxylic acid
CID 88758213
2-methoxy-6-methylpyridine-3-carboxylic acid
CID 22494228

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid (CID 15732980) is 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(SCC(=O)O)n1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid?
The InChIKey is JTLGHWLRWCVZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-5-2-3-6(9(13)14)8(10-5)15-4-7(11)12/h2-3H,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid?
2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid has a molecular weight of 227.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 15732980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).