4-pent-3-ynylsulfanylpyridine-2-carboxylic acid

C11H11NO2S — CID 104804258

IUPAC4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
SMILESCC#CCCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H11NO2S/c1-2-3-4-7-15-9-5-6-12-10(8-9)11(13)14/h5-6,8H,4,7H2,1H3,(H,13,14)
InChIKeyABYAOQVGQXBXAA-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.29
Rot. Bonds4

About 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid

4-pent-3-ynylsulfanylpyridine-2-carboxylic acid (PubChem CID 104804258) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
PubChem CID104804258
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
SMILESCC#CCCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H11NO2S/c1-2-3-4-7-15-9-5-6-12-10(8-9)11(13)14/h5-6,8H,4,7H2,1H3,(H,13,14)
InChIKeyABYAOQVGQXBXAA-UHFFFAOYSA-N
XLogP2.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
CID 79554139
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554045
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554377
4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
CID 79554378
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 79554231
4-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554554

Frequently Asked Questions

What is the IUPAC name of 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid (CID 104804258) is 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid is CC#CCCSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid?
The InChIKey is ABYAOQVGQXBXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-3-4-7-15-9-5-6-12-10(8-9)11(13)14/h5-6,8H,4,7H2,1H3,(H,13,14).
What are the key properties of 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid?
4-pent-3-ynylsulfanylpyridine-2-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-3-ynylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 104804258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).