ChemFOnt: Showing chemical card for 4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid (CFc000239791)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:09 UTC

Chemfont ID

CFc000239791

Molecule Identification

Common Name

4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid

Definition

4-(3-methylbutoxy)-4-oxo-2,2-disulfanylbutanoic 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 4-(3-methylbutoxy)-4-oxo-2,2-disulfanylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(3-Methylbutoxy)-4-oxo-2,2-disulfanylbutanoate	Generator
4-(3-Methylbutoxy)-4-oxo-2,2-disulphanylbutanoate	Generator
4-(3-Methylbutoxy)-4-oxo-2,2-disulphanylbutanoic acid	Generator
4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoate	Generator
4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulphanyl)butanoate	Generator
4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulphanyl)butanoic acid	Generator

Chemical Formula

C₉H₁₆O₄S₂

Average Molecular Weight

252.34

Monoisotopic Molecular Weight

252.049001343

IUPAC Name

4-(3-methylbutoxy)-4-oxo-2,2-disulfanylbutanoic acid

Traditional Name

4-(3-methylbutoxy)-4-oxo-2,2-disulfanylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCOC(=O)CC(S)(S)C(O)=O

InChI Identifier

InChI=1S/C9H16O4S2/c1-6(2)3-4-13-7(10)5-9(14,15)8(11)12/h6,14-15H,3-5H2,1-2H3,(H,11,12)

InChI Key

IOVCHVZMNWLUAK-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

Branched fatty acid
Fatty acid ester
Thia fatty acid
Dicarboxylic acid or derivatives
2-mercaptocarboxylic acid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alkylthiol
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	0.13 g/L	ALOGPS
logP	2.28	ALOGPS
logP	2.69	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	61.86 m³·mol⁻¹	ChemAxon
Polarizability	25.56 Å³	ChemAxon
Number of Rings	0	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

HMDB0260275

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91235555

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid (CFc000239791)

MOL for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

3D MOL for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

3D SDF for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

3D-SDF for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

PDB for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

3D PDB for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

SMILES for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

INCHI for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

Structure for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)

3D Structure for CFc000239791 (4-(3-Methylbutoxy)-4-oxo-2,2-bis(sulfanyl)butanoic acid)