ChemFOnt: Showing chemical card for Hexa-1,5-dienyl trisulfide (CFc000281707)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:21 UTC

Chemfont ID

CFc000281707

Molecule Identification

Common Name

Hexa-1,5-dienyl trisulfide

Definition

Hexa-1,5-dienyl trisulfide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hexa-1,5-dienyl trisulfide can be found in soft-necked garlic, which makes hexa-1,5-dienyl trisulfide a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(1E)-Hexa-1,5-dien-1-ylsulphanyl]dithioperoxol	Generator
Hexa-1,5-dienyl trisulphide	Generator

Chemical Formula

C₆H₁₀S₃

Average Molecular Weight

178.339

Monoisotopic Molecular Weight

177.99446239

IUPAC Name

[(1E)-hexa-1,5-dien-1-ylsulfanyl]dithioperoxol

Traditional Name

(1E)-hexa-1,5-dien-1-ylsulfanyldithioperoxol

CAS Registry Number

None

SMILES

SSS\C=C\CCC=C

InChI Identifier

InChI=1S/C6H10S3/c1-2-3-4-5-6-8-9-7/h2,5-7H,1,3-4H2/b6-5+

InChI Key

UHZPAMDDFODOJH-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfenyl compounds

Sub Class

Not Available

Direct Parent

Sulfenyl compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302191)

Food

Herb and spice

Herb

Soft-necked garlic (FooDB: FOOD00850)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	2.59	ALOGPS
logP	3.56	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.11 m³·mol⁻¹	ChemAxon
Polarizability	18.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302191

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003634

KNApSAcK ID

Not Available

Chemspider ID

59696666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hexa-1,5-dienyl trisulfide (CFc000281707)

MOL for CFc000281707 (Hexa-1,5-dienyl trisulfide)

3D MOL for CFc000281707 (Hexa-1,5-dienyl trisulfide)

3D SDF for CFc000281707 (Hexa-1,5-dienyl trisulfide)

3D-SDF for CFc000281707 (Hexa-1,5-dienyl trisulfide)

PDB for CFc000281707 (Hexa-1,5-dienyl trisulfide)

3D PDB for CFc000281707 (Hexa-1,5-dienyl trisulfide)

SMILES for CFc000281707 (Hexa-1,5-dienyl trisulfide)

INCHI for CFc000281707 (Hexa-1,5-dienyl trisulfide)

Structure for CFc000281707 (Hexa-1,5-dienyl trisulfide)

3D Structure for CFc000281707 (Hexa-1,5-dienyl trisulfide)