ChemFOnt: Showing chemical card for 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid (CFc000230638)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:21 UTC

Chemfont ID

CFc000230638

Molecule Identification

Common Name

2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid

Definition

2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid, also known as DH 990, monosodium salt, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoate	Generator
2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)hexanoic acid	MeSH
DH 990, (+)-Isomer	MeSH
DH 990, (+-)-Isomer	MeSH
DH 990, (-)-Isomer	MeSH
DH 990, Monosodium salt	MeSH

Chemical Formula

C₂₀H₃₂O₃S

Average Molecular Weight

352.53

Monoisotopic Molecular Weight

352.207216064

IUPAC Name

2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]hexanoic acid

Traditional Name

2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]hexanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)C(O)=O

InChI Identifier

InChI=1S/C20H32O3S/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7/h11-12,16,21H,8-10H2,1-7H3,(H,22,23)

InChI Key

CQGSORMFKDTILR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aryl thioether
Thiophenol ether
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Phenol
Thia fatty acid
Alkylarylthioether
Fatty acid
Fatty acyl
Thioether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Sulfenyl compound
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0012 g/L	ALOGPS
logP	6.1	ALOGPS
logP	6.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.58 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0251106

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

37289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40826

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid (CFc000230638)

MOL for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D MOL for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D SDF for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D-SDF for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

PDB for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D PDB for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

SMILES for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

INCHI for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

Structure for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)

3D Structure for CFc000230638 (2-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acid)