2-but-3-ynylsulfanylpyridine-3-carboxylic acid

C10H9NO2S — CID 24691069

IUPAC2-but-3-ynylsulfanylpyridine-3-carboxylic acid
SMILESC#CCCSc1ncccc1C(=O)O
InChIInChI=1S/C10H9NO2S/c1-2-3-7-14-9-8(10(12)13)5-4-6-11-9/h1,4-6H,3,7H2,(H,12,13)
InChIKeyGWIYKASBNYGCLD-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.90
Rot. Bonds4

About 2-but-3-ynylsulfanylpyridine-3-carboxylic acid

2-but-3-ynylsulfanylpyridine-3-carboxylic acid (PubChem CID 24691069) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-but-3-ynylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-but-3-ynylsulfanylpyridine-3-carboxylic acid
PubChem CID24691069
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-but-3-ynylsulfanylpyridine-3-carboxylic acid
SMILESC#CCCSc1ncccc1C(=O)O
InChIInChI=1S/C10H9NO2S/c1-2-3-7-14-9-8(10(12)13)5-4-6-11-9/h1,4-6H,3,7H2,(H,12,13)
InChIKeyGWIYKASBNYGCLD-UHFFFAOYSA-N
XLogP1.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.90
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

2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-but-3-ynoxypyridine-3-carboxylic acid
CID 106794654
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 62625755
2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid
CID 43352282
2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 103177403

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-but-3-ynylsulfanylpyridine-3-carboxylic acid (CID 24691069) is 2-but-3-ynylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-but-3-ynylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-but-3-ynylsulfanylpyridine-3-carboxylic acid is C#CCCSc1ncccc1C(=O)O.
What is the InChIKey of 2-but-3-ynylsulfanylpyridine-3-carboxylic acid?
The InChIKey is GWIYKASBNYGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-3-7-14-9-8(10(12)13)5-4-6-11-9/h1,4-6H,3,7H2,(H,12,13).
What are the key properties of 2-but-3-ynylsulfanylpyridine-3-carboxylic acid?
2-but-3-ynylsulfanylpyridine-3-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 24691069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).