5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid

C13H16N2O2S — CID 163238975

IUPAC5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid
SMILESCCSc1cc(CCCCC#N)cnc1C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-2-18-11-8-10(6-4-3-5-7-14)9-15-12(11)13(16)17/h8-9H,2-6H2,1H3,(H,16,17)
InChIKeyFDKUKZWGVVSDJP-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.13
Rot. Bonds7

About 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid

5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid (PubChem CID 163238975) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid
PubChem CID163238975
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid
SMILESCCSc1cc(CCCCC#N)cnc1C(=O)O
InChIInChI=1S/C13H16N2O2S/c1-2-18-11-8-10(6-4-3-5-7-14)9-15-12(11)13(16)17/h8-9H,2-6H2,1H3,(H,16,17)
InChIKeyFDKUKZWGVVSDJP-UHFFFAOYSA-N
XLogP3.13
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 163834980
CID 163834980
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid
CID 162752173
4-(4-cyanobutyl)benzoic acid
CID 134098566
6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
CID 122462154
5-(10,10-dimethylundecyl)-3-ethynylpyridine-2-carboxylic acid
CID 172805233
3-(1-amino-2-methylpropan-2-yl)-5-butylpyridine-2-carboxylic acid
CID 54460299
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
CID 134466850
N-[5-(4-cyanobutyl)pyrimidin-2-yl]-2-pyridin-4-ylacetamide
CID 122607402
6-(6-cyanohexyl)-N,N-diethylpyridine-3-carboxamide
CID 10334268
2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
CID 61301256
1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone
CID 121320656
5-(4-benzoylphenyl)pentanenitrile
CID 46197508

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid (CID 163238975) is 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid is CCSc1cc(CCCCC#N)cnc1C(=O)O.
What is the InChIKey of 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid?
The InChIKey is FDKUKZWGVVSDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-18-11-8-10(6-4-3-5-7-14)9-15-12(11)13(16)17/h8-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid?
5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanobutyl)-3-ethylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 163238975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).