4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid

C14H19NO2S — CID 79554127

IUPAC4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid
SMILESCCC1CCCC(Sc2ccnc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO2S/c1-2-10-4-3-5-11(8-10)18-12-6-7-15-13(9-12)14(16)17/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)
InChIKeyXYHBNKHIQGPIIR-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.84
Rot. Bonds4

About 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid

4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79554127) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid
PubChem CID79554127
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid
SMILESCCC1CCCC(Sc2ccnc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO2S/c1-2-10-4-3-5-11(8-10)18-12-6-7-15-13(9-12)14(16)17/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)
InChIKeyXYHBNKHIQGPIIR-UHFFFAOYSA-N
XLogP3.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid (CID 79554127) is 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid is CCC1CCCC(Sc2ccnc(C(=O)O)c2)C1.
What is the InChIKey of 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is XYHBNKHIQGPIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-10-4-3-5-11(8-10)18-12-6-7-15-13(9-12)14(16)17/h6-7,9-11H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid?
4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylcyclohexyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).