Showing Compound Dipropyl sulfide (FDB003594)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:52 UTC

Update date

2020-02-24 19:10:46 UTC

Primary ID

FDB003594

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dipropyl sulfide

Description

Dipropyl sulfide belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Dipropyl sulfide is a garlic and onion tasting compound. Dipropyl sulfide has been detected, but not quantified in, soft-necked garlics (Allium sativum L. var. sativum). This could make dipropyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dipropyl sulfide.

CAS Number

111-47-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Dipropyl sulphide	Generator
1,1'-Thiobis-propane	HMDB
1,1'-Thiobispropane	HMDB, MeSH
1-(Propylsulfanyl)propane	HMDB
3,3'-Bis(benzylamino)-3,3'-dioxo-dipropylsulfide	HMDB
3,3'-Thiobis(N-benzylpropanamide)	HMDB
4-Thiaheptane	HMDB
Di-N-propyl sulfide	HMDB
Dipropyl thioether	HMDB
N-Propyl sulfide	HMDB
N-Propyl-sulfide	HMDB
Propyl monosulfide	HMDB
Propyl sulfide	HMDB
1-(Propylsulphanyl)propane	Generator
Dipropyl sulfide	MeSH
3,3'-thiobis(N-benzylpropanamide)	biospider
Di-n-propyl sulfide	biospider
Dipropylsulfide, 3,3'-bis(benzylamino)-3,3'-dioxo-	biospider
N-propyl sulfide	biospider
Propane, 1,1'-thiobis-	biospider
Sulfide, n-propyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	3.28	ALOGPS
logP	2.77	ChemAxon
logS	-3.3	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	37.54 m³·mol⁻¹	ChemAxon
Polarizability	15.49 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

C6H14S

IUPAC name

1-(propylsulfanyl)propane

InChI Identifier

InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3

InChI Key

ZERULLAPCVRMCO-UHFFFAOYSA-N

Isomeric SMILES

CCCSCCC

Average Molecular Weight

118.24

Monoisotopic Molecular Weight

118.081621138

Classification

Description

Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-102.5 oC
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
Predicted GC-MS	Dipropyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9000000000-fff296cac334cf7be047	Spectrum
Predicted GC-MS	Dipropyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dipropyl sulfide, 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-4900000000-531cf4de1510fd21db64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mo-9200000000-c9303c46131684c75098	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-34c931a14b75258a36ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-07cbb53c30850d4a3d28	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-9600000000-554ea5de5fe5e0d7a4b1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-9000000000-73bde0a7d34895fa2426	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9100000000-78d20aa8165492f7059d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-9771eaae4316c88e7467	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002g-9000000000-de7b216ea01e78c7c42e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-6fed759af7f5ba5fe6c9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-6ba7b0193ed0d1ba6340	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e05038a436dca981833b	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7827

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8118

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31431

CRC / DFC (Dictionary of Food Compounds) ID

DBJ25-P:DBJ25-P

EAFUS ID

Not Available

Dr. Duke ID

DIPROPYLSULFIDE

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

rw1043191

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

Flavor	Citations
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

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).