AFCDB: 3-(Methylthio)-1-propene (FDB008313)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:01 UTC

Update date

2019-11-26 03:02:27 UTC

Primary ID

FDB008313

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(Methylthio)-1-propene

Description

3-(Methylthio)-1-propene, also known as allylmethylsulfide or methyl propenyl sulfide, 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. 3-(Methylthio)-1-propene is an alliaceous, garlic, and onion tasting compound. 3-(Methylthio)-1-propene has been detected, but not quantified in, several different foods, such as garden onion (var.), onion-family vegetables, garden onions (Allium cepa), soft-necked garlics (Allium sativum L. var. sativum), and welsh onions (Allium fistulosum). This could make 3-(methylthio)-1-propene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(Methylthio)-1-propene.

CAS Number

10152-76-8

Structure

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

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.85	ChemAxon
logS	-2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.1 m³·mol⁻¹	ChemAxon
Polarizability	10.37 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

C4H8S

IUPAC name

3-(methylsulfanyl)prop-1-ene

InChI Identifier

InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3

InChI Key

NVLPQIPTCCLBEU-UHFFFAOYSA-N

Isomeric SMILES

CSCC=C

Average Molecular Weight

88.171

Monoisotopic Molecular Weight

88.034670946

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Williopsis saturnus

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Foods

Fruits and vegetables:

Vegetables:

Onion family vegetables

Herbs and spices:

Herbs:

Garlic

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 54.49%; H 9.14%; S 36.37%	DFC
Melting Point	Not Available
Boiling Point	Bp 91-93°	DFC
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	d20 0.88	DFC
Refractive Index	n20D 1.4712	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-(Methylthio)-1-propene, non-derivatized, GC-MS Spectrum	splash10-000j-9000000000-cda664188b696a90957d	Spectrum
GC-MS	3-(Methylthio)-1-propene, non-derivatized, GC-MS Spectrum	splash10-000j-9000000000-cda664188b696a90957d	Spectrum
Predicted GC-MS	3-(Methylthio)-1-propene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-8eede5374ce73085362f	Spectrum
Predicted GC-MS	3-(Methylthio)-1-propene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-(Methylthio)-1-propene, 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	splash10-000i-9000000000-c61da1bdc5fec854f9cd	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-19d9029abea911bc3706	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-3e5187fc43aa8913e006	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-c16f1e63172646987a08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-383e8f6bd844fd229733	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f775228c04200c31c12b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-3a42bbf5948c48912902	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-b0f7eb67671fa7e48d18	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-0ca4eff1d26854becf47	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21159856

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

66282

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31653

CRC / DFC (Dictionary of Food Compounds) ID

DFW32-E:DFW32-E

EAFUS ID

Not Available

Dr. Duke ID

METHYL-ALLYL-SULFIDE|ALLYLMETHYLSULFIDE

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

rw1038781

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

Descriptor	ID	Definition	Reference
acantholytic			DUKE
pemphigenic			DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
alliaceous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

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).

3-(Methylthio)-1-propene (FDB008313)

Structure for FDB008313 (3-(Methylthio)-1-propene)