5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid

C11H15NO2S — CID 107747326

IUPAC5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
SMILESCCC(C)CSc1ccc(C(=O)O)nc1
InChIInChI=1S/C11H15NO2S/c1-3-8(2)7-15-9-4-5-10(11(13)14)12-6-9/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyRKPCEHCMERHJQT-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.92
Rot. Bonds5

About 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid

5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 107747326) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
PubChem CID107747326
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
SMILESCCC(C)CSc1ccc(C(=O)O)nc1
InChIInChI=1S/C11H15NO2S/c1-3-8(2)7-15-9-4-5-10(11(13)14)12-6-9/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyRKPCEHCMERHJQT-UHFFFAOYSA-N
XLogP2.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid
CID 115491251
1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112584006
5-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 115491202
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
1-(5-propylsulfanyl-2-pyridinyl)propan-1-one
CID 112583931
5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 107747337
5-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridine-2-carboxylic acid
CID 104638983
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-[butan-2-yl(ethyl)amino]pyridine-2-carboxylic acid
CID 115490776
4-(2-methylbutylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107760823
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
CID 68711933
1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone
CID 107750473

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid (CID 107747326) is 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid is CCC(C)CSc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is RKPCEHCMERHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-8(2)7-15-9-4-5-10(11(13)14)12-6-9/h4-6,8H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid?
5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 107747326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).