ChemFOnt: Showing chemical card for 3-(Pyridin-2-yldisulfanyl)propanoic acid (CFc000226734)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:13 UTC

Chemfont ID

CFc000226734

Molecule Identification

Common Name

3-(Pyridin-2-yldisulfanyl)propanoic acid

Definition

3-(Pyridin-2-yldisulfanyl)propanoic acid belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 3-(Pyridin-2-yldisulfanyl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Pyridin-2-yldisulfanyl)propanoate	Generator
3-(Pyridin-2-yldisulphanyl)propanoate	Generator
3-(Pyridin-2-yldisulphanyl)propanoic acid	Generator

Chemical Formula

C₈H₉NO₂S₂

Average Molecular Weight

215.29

Monoisotopic Molecular Weight

215.007470882

IUPAC Name

3-(pyridin-2-yldisulfanyl)propanoic acid

Traditional Name

3-(pyridin-2-yldisulfanyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCSSC1=CC=CC=N1

InChI Identifier

InChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)

InChI Key

DJBRKGZFUXKLKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Organic disulfide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.54 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	2.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.72 m³·mol⁻¹	ChemAxon
Polarizability	20.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247198

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9980753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11806088

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(Pyridin-2-yldisulfanyl)propanoic acid (CFc000226734)

MOL for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

3D MOL for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

3D SDF for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

3D-SDF for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

PDB for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

3D PDB for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

SMILES for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

INCHI for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

Structure for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)

3D Structure for CFc000226734 (3-(Pyridin-2-yldisulfanyl)propanoic acid)