Showing Compound Di-2-propenyl-sulfane (FDB003585)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:52 UTC

Update date

2019-11-26 02:59:24 UTC

Primary ID

FDB003585

Secondary Accession Numbers

FDB015388

Chemical Information

FooDB Name

Di-2-propenyl-sulfane

Description

Di-2-propenyl sulfide, also known as allyl sulfide or 3-allylsulfanyl-propene, is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl sulfide is a garlic, horseradish, and metallic tasting compound and can be found in a number of food items such as onion-family vegetables, garden cress, horseradish, and brassicas, which makes di-2-propenyl sulfide a potential biomarker for the consumption of these food products. Di-2-propenyl sulfide can be found primarily in urine.

CAS Number

592-88-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Allyl sulfide	Kegg
Allyl sulphide	Generator
Di-2-propenyl sulphide	Generator
3,3'-Thiobis-1-propene, 9ci	HMDB
3-(Allylsulfanyl)-1-propene	HMDB
4-Thia-1,6-heptadiene	HMDB
Allyl monosulfide	HMDB
Dially monosulfide	HMDB
Diallyl monosulfide	HMDB
Diallyl sulfide	HMDB
Diallyl sulphide	HMDB
Diallyl thioether	HMDB
Diallylsulfide	HMDB
FEMA 2042	HMDB
Thioallyl ether	HMDB
Garlic oil	HMDB
Di-2-propenyl-sulphane	Generator

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.48	ChemAxon
logS	-2.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.32 m³·mol⁻¹	ChemAxon
Polarizability	13.62 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

Chemical Formula

C6H10S

IUPAC name

3-(prop-2-en-1-ylsulfanyl)prop-1-ene

InChI Identifier

InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

InChI Key

UBJVUCKUDDKUJF-UHFFFAOYSA-N

Isomeric SMILES

C=CCSCC=C

Average Molecular Weight

114.209

Monoisotopic Molecular Weight

114.05032101

Classification

Description

Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Allyl sulfur compounds

Sub Class

Not Available

Direct Parent

Allyl sulfur compounds

Alternative Parents

Substituents

Allyl sulfur compound
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sulfide (CHEBI:4489 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00dm-9000000000-0c68c1a5c4edc15f7d94	2015-03-01	View Spectrum
GC-MS	Di-2-propenyl-sulfane, non-derivatized, GC-MS Spectrum	splash10-0075-9000000000-0769cf2b720f4b1d3029	Spectrum
GC-MS	Di-2-propenyl-sulfane, non-derivatized, GC-MS Spectrum	splash10-0075-9000000000-0769cf2b720f4b1d3029	Spectrum
Predicted GC-MS	Di-2-propenyl-sulfane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-8c911a80cbc033714aff	Spectrum
Predicted GC-MS	Di-2-propenyl-sulfane, 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	splash10-014i-8900000000-ef1593bb56a98fb01078	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fu-9000000000-7775bfdd85ea6b8c5ee1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-2206bdb80fdbe2331f4b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-8900000000-02638999a0813e3edbb7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-9e3604136110408b2e14	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0080-9000000000-f9b868c7f520945fbc31	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-6ba7b0193ed0d1ba6340	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-9000000000-f6fcfbd60a55c5152b99	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-62a850717e93ab9205fa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-2dcaa57e558166f17942	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-08cbb9201e9344110d3d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-73a0f75c42962c169885	2021-09-22	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

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

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

DI-PROP-2-ENYL-SULFANE

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

Food	Content Range	Average	Reference
Food			Reference

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Di-2-propenyl-sulfane (FDB003585)

Structure for FDB003585 (Di-2-propenyl-sulfane)