ChemFOnt: Showing chemical card for 4,6-Bis(methylthio)hexanoic acid (CFc000237487)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:53 UTC

Chemfont ID

CFc000237487

Molecule Identification

Common Name

4,6-Bis(methylthio)hexanoic acid

Definition

4,6-Bis(methylthio)hexanoic acid, also known as 4,6-bis(methylsulfanyl)hexanoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 4,6-Bis(methylthio)hexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,6-Bis(methylthio)hexanoate	Generator
4,6-Bis(methylsulfanyl)hexanoate	HMDB
4,6-Bis(methylsulphanyl)hexanoate	HMDB
4,6-Bis(methylsulphanyl)hexanoic acid	HMDB

Chemical Formula

C₈H₁₆O₂S₂

Average Molecular Weight

208.33

Monoisotopic Molecular Weight

208.059172103

IUPAC Name

4,6-bis(methylsulfanyl)hexanoic acid

Traditional Name

4,6-bis(methylsulfanyl)hexanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(CCC(O)=O)SC

InChI Identifier

InChI=1S/C8H16O2S2/c1-11-6-5-7(12-2)3-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChI Key

YNCBLMJCJJLPEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
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	0.2 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2.09	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.88	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	7	ChemAxon
Refractivity	56.04 m³·mol⁻¹	ChemAxon
Polarizability	23 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

HMDB0257963

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23253566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57516541

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,6-Bis(methylthio)hexanoic acid (CFc000237487)

MOL for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

3D MOL for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

3D SDF for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

3D-SDF for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

PDB for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

3D PDB for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

SMILES for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

INCHI for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

Structure for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)

3D Structure for CFc000237487 (4,6-Bis(methylthio)hexanoic acid)