Showing Compound 1-(1-Propenylsulfinyl)propyl propyl disulfide (FDB011069)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:27 UTC

Update date

2019-11-26 03:04:31 UTC

Primary ID

FDB011069

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-(1-Propenylsulfinyl)propyl propyl disulfide

Description

1-(1-Propenylsulfinyl)propyl 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). 1-(1-Propenylsulfinyl)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as green onion, red onion, garden onions (Allium cepa), onion-family vegetables, and garden onion (var.). This could make 1-(1-propenylsulfinyl)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(1-Propenylsulfinyl)propyl propyl disulfide.

CAS Number

Not Available

Structure

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

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.55 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.87	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-3.3	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	7	ChemAxon
Refractivity	68.65 m³·mol⁻¹	ChemAxon
Polarizability	25.95 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

C9H18OS3

IUPAC name

1-[(1E)-prop-1-ene-1-sulfinyl]-1-(propyldisulfanyl)propane

InChI Identifier

InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+

InChI Key

HIHJEOZFTWFLTC-VMPITWQZSA-N

Isomeric SMILES

CCCSSC(CC)S(=O)\C=C\C

Average Molecular Weight

238.434

Monoisotopic Molecular Weight

238.051977268

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

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

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

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 45.34%; H 7.61%; O 6.71%; S 40.34%	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	1-(1-Propenylsulfinyl)propyl propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000x-9510000000-81d0837cdc029d2c4ce5	Spectrum
Predicted GC-MS	1-(1-Propenylsulfinyl)propyl 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	splash10-000l-9530000000-4ceaa5f88fb8e4666d08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054o-9700000000-3afd766872541f9723c9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9100000000-ae9389f4fb872d0b1014	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-8960000000-5db946f9218e559f249c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9400000000-a6c2c3a7733c3b714d31	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-9200000000-60f195939896e15bcfbd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btc-4910000000-34236e3bd04fde090c35	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9100000000-4b5618f99395bd884849	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b51a54f4b5950802f5e7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ds-9330000000-bf00a2885665693fef49	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-9100000000-1755a822816a788a66cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-022i-9000000000-6a9c55da1b774e32ed95	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

HMDB33074

CRC / DFC (Dictionary of Food Compounds) ID

FYK36-Z:FYM56-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 1-(1-Propenylsulfinyl)propyl propyl disulfide (FDB011069)

Structure for FDB011069 (1-(1-Propenylsulfinyl)propyl propyl disulfide)