2-(propyldisulfanyl)pyridine-3-carboxylic acid

C9H11NO2S2 — CID 86193847

IUPAC2-(propyldisulfanyl)pyridine-3-carboxylic acid
SMILESCCCSSc1ncccc1C(=O)O
InChIInChI=1S/C9H11NO2S2/c1-2-6-13-14-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyYBEGOXANVXEOKK-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.93
Rot. Bonds5

About 2-(propyldisulfanyl)pyridine-3-carboxylic acid

2-(propyldisulfanyl)pyridine-3-carboxylic acid (PubChem CID 86193847) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(propyldisulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(propyldisulfanyl)pyridine-3-carboxylic acid
PubChem CID86193847
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name2-(propyldisulfanyl)pyridine-3-carboxylic acid
SMILESCCCSSc1ncccc1C(=O)O
InChIInChI=1S/C9H11NO2S2/c1-2-6-13-14-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyYBEGOXANVXEOKK-UHFFFAOYSA-N
XLogP2.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(trisulfanyl)pyridine-3-carboxylic acid
CID 129081855
2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 158884321
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-(4-ethylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
CID 43453329
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436

Frequently Asked Questions

What is the IUPAC name of 2-(propyldisulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(propyldisulfanyl)pyridine-3-carboxylic acid (CID 86193847) is 2-(propyldisulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(propyldisulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(propyldisulfanyl)pyridine-3-carboxylic acid is CCCSSc1ncccc1C(=O)O.
What is the InChIKey of 2-(propyldisulfanyl)pyridine-3-carboxylic acid?
The InChIKey is YBEGOXANVXEOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-2-6-13-14-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12).
What are the key properties of 2-(propyldisulfanyl)pyridine-3-carboxylic acid?
2-(propyldisulfanyl)pyridine-3-carboxylic acid has a molecular weight of 229.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propyldisulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 86193847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).