6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid

C14H13NO4S2 — CID 63238601

IUPAC6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Sc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H13NO4S2/c1-9-3-8-12(14(16)17)13(15-9)20-10-4-6-11(7-5-10)21(2,18)19/h3-8H,1-2H3,(H,16,17)
InChIKeyFSGGNWOTJMUHMI-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.64
Rot. Bonds4

About 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid

6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 63238601) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID63238601
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Sc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H13NO4S2/c1-9-3-8-12(14(16)17)13(15-9)20-10-4-6-11(7-5-10)21(2,18)19/h3-8H,1-2H3,(H,16,17)
InChIKeyFSGGNWOTJMUHMI-UHFFFAOYSA-N
XLogP2.64
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-methyl-2-(4-methylsulfonylphenyl)sulfanyl-3-pyridinyl]methanamine
CID 63238136
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272
2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid
CID 62701421
6-methyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62702619
2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 15732980
2-amino-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 115547632
2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
CID 63537878
6-chloro-2-phenylsulfanylpyridine-3-carboxylic acid
CID 63379834
2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
CID 43453329
6-methyl-2-(2-methylpropylsulfanyl)pyridine-3-carboxylic acid
CID 62701108
6-methyl-2-(4-methylphenyl)sulfonylpyridine-3-carboxylic acid
CID 97032799
6-chloro-2-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 63376748

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid (CID 63238601) is 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(Sc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is FSGGNWOTJMUHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-9-3-8-12(14(16)17)13(15-9)20-10-4-6-11(7-5-10)21(2,18)19/h3-8H,1-2H3,(H,16,17).
What are the key properties of 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid?
6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 63238601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).