4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid

C14H19NO2S — CID 81053172

IUPAC4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(SCC2CCCC2)c(C(=O)O)c(C)n1
InChIInChI=1S/C14H19NO2S/c1-9-7-12(13(14(16)17)10(2)15-9)18-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyKWEUUMSRMIVTJN-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.68
Rot. Bonds4

About 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid

4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81053172) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81053172
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(SCC2CCCC2)c(C(=O)O)c(C)n1
InChIInChI=1S/C14H19NO2S/c1-9-7-12(13(14(16)17)10(2)15-9)18-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyKWEUUMSRMIVTJN-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid (CID 81053172) is 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid is Cc1cc(SCC2CCCC2)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is KWEUUMSRMIVTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9-7-12(13(14(16)17)10(2)15-9)18-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81053172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).