2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid

C11H15NO2S — CID 84690011

IUPAC2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)8-5-7(10(13)14)6-9(12-8)15-4/h5-6H,1-4H3,(H,13,14)
InChIKeyMVCHLPUHIWRWCA-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.80
Rot. Bonds2

About 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid

2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid (PubChem CID 84690011) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid
PubChem CID84690011
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)8-5-7(10(13)14)6-9(12-8)15-4/h5-6H,1-4H3,(H,13,14)
InChIKeyMVCHLPUHIWRWCA-UHFFFAOYSA-N
XLogP2.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid (CID 84690011) is 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid is CSc1cc(C(=O)O)cc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid?
The InChIKey is MVCHLPUHIWRWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)8-5-7(10(13)14)6-9(12-8)15-4/h5-6H,1-4H3,(H,13,14).
What are the key properties of 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid?
2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 84690011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).