4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

C15H15NO2S — CID 79554724

IUPAC4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C)c(CSc2ccnc(C(=O)O)c2)c1
InChIInChI=1S/C15H15NO2S/c1-10-3-4-11(2)12(7-10)9-19-13-5-6-16-14(8-13)15(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyOODQKKTVXOEFQG-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.69
Rot. Bonds4

About 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79554724) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79554724
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C)c(CSc2ccnc(C(=O)O)c2)c1
InChIInChI=1S/C15H15NO2S/c1-10-3-4-11(2)12(7-10)9-19-13-5-6-16-14(8-13)15(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyOODQKKTVXOEFQG-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179
4-(2,4-dimethylphenyl)sulfanylpyridine-2-carboxylic acid
CID 43326175
4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554451
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554477
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
CID 64660488
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79553961
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-(5-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 61382658
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (CID 79554724) is 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is Cc1ccc(C)c(CSc2ccnc(C(=O)O)c2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is OODQKKTVXOEFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-3-4-11(2)12(7-10)9-19-13-5-6-16-14(8-13)15(17)18/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79554724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).