2-(trisulfanyl)pyridine-3-carboxylic acid

C6H5NO2S3 — CID 129081855

IUPAC2-(trisulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SSS
InChIInChI=1S/C6H5NO2S3/c8-6(9)4-2-1-3-7-5(4)11-12-10/h1-3,10H,(H,8,9)
InChIKeyJGAYFFGSJSKFPV-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.36
Rot. Bonds3

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

2-(trisulfanyl)pyridine-3-carboxylic acid (PubChem CID 129081855) has the molecular formula C6H5NO2S3 and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(trisulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(trisulfanyl)pyridine-3-carboxylic acid
PubChem CID129081855
Molecular FormulaC6H5NO2S3
Molecular Weight219.31 g/mol
Exact Mass218.95
IUPAC Name2-(trisulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SSS
InChIInChI=1S/C6H5NO2S3/c8-6(9)4-2-1-3-7-5(4)11-12-10/h1-3,10H,(H,8,9)
InChIKeyJGAYFFGSJSKFPV-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(propyldisulfanyl)pyridine-3-carboxylic acid
CID 86193847
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-[(3-carboxypyridin-1-ium-1-yl)disulfanyl]pyridine-3-carboxylic acid
CID 139461459
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-pyridazin-3-ylsulfanylpyridine-3-carboxylic acid
CID 62482824
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
CID 46398493
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
pyridine-2,3-dicarboxylic acid
CID 1066
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 114570693

Frequently Asked Questions

What is the IUPAC name of 2-(trisulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(trisulfanyl)pyridine-3-carboxylic acid (CID 129081855) is 2-(trisulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(trisulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(trisulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1SSS.
What is the InChIKey of 2-(trisulfanyl)pyridine-3-carboxylic acid?
The InChIKey is JGAYFFGSJSKFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S3/c8-6(9)4-2-1-3-7-5(4)11-12-10/h1-3,10H,(H,8,9).
What are the key properties of 2-(trisulfanyl)pyridine-3-carboxylic acid?
2-(trisulfanyl)pyridine-3-carboxylic acid has a molecular weight of 219.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trisulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 129081855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).