ChemFOnt: Showing chemical card for 2,4-Bis(methylthio)butyric acid (CFc000237324)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:35 UTC

Chemfont ID

CFc000237324

Molecule Identification

Common Name

2,4-Bis(methylthio)butyric acid

Definition

2,4-bis(methylsulfanyl)butanoic acid belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Based on a literature review very few articles have been published on 2,4-bis(methylsulfanyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Bis(methylsulfanyl)butanoate	Generator
2,4-Bis(methylsulphanyl)butanoate	Generator
2,4-Bis(methylsulphanyl)butanoic acid	Generator
2,4-Bis(methylthio)butyrate	Generator

Chemical Formula

C₆H₁₂O₂S₂

Average Molecular Weight

180.28

Monoisotopic Molecular Weight

180.027871974

IUPAC Name

2,4-bis(methylsulfanyl)butanoic acid

Traditional Name

2,4-bis(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(SC)C(O)=O

InChI Identifier

InChI=1S/C6H12O2S2/c1-9-4-3-5(10-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChI Key

NGYPZWVLQXBEJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Thia fatty acids

Alternative Parents

Substituents

Thia fatty acid
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.44 g/L	ALOGPS
logP	1.02	ALOGPS
logP	1.61	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	46.71 m³·mol⁻¹	ChemAxon
Polarizability	19.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257800

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23253567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54110821

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Bis(methylthio)butyric acid (CFc000237324)

MOL for CFc000237324 (2,4-Bis(methylthio)butyric acid)

3D MOL for CFc000237324 (2,4-Bis(methylthio)butyric acid)

3D SDF for CFc000237324 (2,4-Bis(methylthio)butyric acid)

3D-SDF for CFc000237324 (2,4-Bis(methylthio)butyric acid)

PDB for CFc000237324 (2,4-Bis(methylthio)butyric acid)

3D PDB for CFc000237324 (2,4-Bis(methylthio)butyric acid)

SMILES for CFc000237324 (2,4-Bis(methylthio)butyric acid)

INCHI for CFc000237324 (2,4-Bis(methylthio)butyric acid)

Structure for CFc000237324 (2,4-Bis(methylthio)butyric acid)

3D Structure for CFc000237324 (2,4-Bis(methylthio)butyric acid)