Showing Compound 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide (FDB011055)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:26 UTC

Update date

2019-11-26 03:04:31 UTC

Primary ID

FDB011055

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide

Description

2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), onion-family vegetables, garden onions (Allium cepa), garden onion (var.), and green onion. This could make 2-propenyl 1-(2-propenylsulfinyl)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide	db_source
2-Propenyl 1-(2-propenylsulphinyl)propyl disulphide	Generator
3-{[1-(prop-2-ene-1-sulphinyl)propyl]disulphanyl}prop-1-ene	Generator
Allyl 1-(allylsulfinyl)propyl disulfide	HMDB

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.91 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.49	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	18.4	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.3 m³·mol⁻¹	ChemAxon
Polarizability	25.58 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

Chemical Formula

C9H16OS3

IUPAC name

3-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene

InChI Identifier

InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,9H,1-2,6-8H2,3H3

InChI Key

SNOBYLKVQZUQSL-UHFFFAOYSA-N

Isomeric SMILES

CCC(SSCC=C)S(=O)CC=C

Average Molecular Weight

236.418

Monoisotopic Molecular Weight

236.036327204

Classification

Description

Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Allyl sulfur compound
Dialkyldisulfide
Sulfoxide
Organic disulfide
Sulfenyl compound
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 45.72%; H 6.82%; O 6.77%; S 40.69%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000f-9200000000-b16c570a3c48f6f54f9f	Spectrum
Predicted GC-MS	2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000m-9630000000-19be0b95ec5e0991677d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9700000000-abfdba833355fce83dce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9100000000-5099f157a6070712ca4d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-7950000000-39b52b0cd8e225d63d2f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-9600000000-9a7085986464dc3650ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f72-9300000000-b3361578038b0490e9fc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fka-7900000000-05f9d2e3a31ea5176f56	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-9100000000-126b7d1f48a5fde6e3e9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-9000000000-0e532151fb6086369a9c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000x-2900000000-bc2c9ffd9e28e90f1fb7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9300000000-d1d4f0e0e1b39c0637eb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c31dd7c90b74188850ff	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33062

CRC / DFC (Dictionary of Food Compounds) ID

FYK49-F:FYL00-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide (FDB011055)

Structure for FDB011055 (2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide)