5-butan-2-ylsulfanylpyridine-2-carboxylic acid

C10H13NO2S — CID 115491202

IUPAC5-butan-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCCC(C)Sc1ccc(C(=O)O)nc1
InChIInChI=1S/C10H13NO2S/c1-3-7(2)14-8-4-5-9(10(12)13)11-6-8/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyNOJBPUSFKHUEFW-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.67
Rot. Bonds4

About 5-butan-2-ylsulfanylpyridine-2-carboxylic acid

5-butan-2-ylsulfanylpyridine-2-carboxylic acid (PubChem CID 115491202) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 5-butan-2-ylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-butan-2-ylsulfanylpyridine-2-carboxylic acid
PubChem CID115491202
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name5-butan-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCCC(C)Sc1ccc(C(=O)O)nc1
InChIInChI=1S/C10H13NO2S/c1-3-7(2)14-8-4-5-9(10(12)13)11-6-8/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyNOJBPUSFKHUEFW-UHFFFAOYSA-N
XLogP2.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
CID 107747326
4-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 43143115
5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid
CID 115491251
(1R)-1-(5-butan-2-ylsulfanyl-2-pyridinyl)ethanol
CID 83129606
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
CID 83118718
1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112584006
5-[butan-2-yl(ethyl)amino]pyridine-2-carboxylic acid
CID 115490776
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
CID 68711933
2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid
CID 114920088
5-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridine-2-carboxylic acid
CID 104638983
5-(4-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 115491187
3-butan-2-ylsulfanylpyrazine-2-carboxylic acid
CID 62701941

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of 5-butan-2-ylsulfanylpyridine-2-carboxylic acid (CID 115491202) is 5-butan-2-ylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-butan-2-ylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 5-butan-2-ylsulfanylpyridine-2-carboxylic acid is CCC(C)Sc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-butan-2-ylsulfanylpyridine-2-carboxylic acid?
The InChIKey is NOJBPUSFKHUEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-7(2)14-8-4-5-9(10(12)13)11-6-8/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of 5-butan-2-ylsulfanylpyridine-2-carboxylic acid?
5-butan-2-ylsulfanylpyridine-2-carboxylic acid has a molecular weight of 211.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 115491202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).