Showing Compound S-Propyl thioacetate (FDB012037)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:57 UTC

Update date

2019-11-26 03:06:01 UTC

Primary ID

FDB012037

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-Propyl thioacetate

Description

S-Propyl thioacetate belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). S-Propyl thioacetate is a garlic, green, and onion tasting compound. S-Propyl thioacetate has been detected, but not quantified in, garden onions (Allium cepa). This could make S-propyl thioacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Propyl thioacetate.

CAS Number

2307-10-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
S-Propyl thioacetic acid	Generator
Acetic acid, thio-, S-propyl ester	HMDB
Ethanethioic acid, S-propyl ester	HMDB
FEMA 3385	HMDB
N-Propyl thio acetate	HMDB
Propyl thioacetate	HMDB
Propyl thiolacetate	HMDB
S-N-Propylthioacetate	HMDB
S-Propyl ethanethioate	HMDB
1-(Propylsulphanyl)ethan-1-one	Generator
Acetic acid, thio-, s-propyl ester	biospider
Ethanethioic acid, s-propyl ester	biospider
N-propyl thio acetate	biospider
S-n-propylthioacetate	biospider
S-propyl ethanethioate	biospider
S-Propyl thioacetate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	5.32 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.45	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-6	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	3	ChemAxon
Refractivity	33.03 m³·mol⁻¹	ChemAxon
Polarizability	13.26 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

C5H10OS

IUPAC name

1-(propylsulfanyl)ethan-1-one

InChI Identifier

InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3

InChI Key

SBWFWBJCYMBZEY-UHFFFAOYSA-N

Isomeric SMILES

CCCSC(C)=O

Average Molecular Weight

118.197

Monoisotopic Molecular Weight

118.045235632

Classification

Description

Belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Thiocarboxylic acids and derivatives

Sub Class

Thioesters

Direct Parent

Thioesters

Alternative Parents

Substituents

Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

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	C 50.81%; H 8.53%; O 13.54%; S 27.13%	DFC
Melting Point	Not Available
Boiling Point	Bp 135-137°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	S-Propyl thioacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-9d59c00678babcad2e23	Spectrum
GC-MS	S-Propyl thioacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-9d59c00678babcad2e23	Spectrum
Predicted GC-MS	S-Propyl thioacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-d05aa12e60f710c7d44f	Spectrum
Predicted GC-MS	S-Propyl thioacetate, 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	splash10-00or-9300000000-6b4063dd34bcd4fddee6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9200000000-5d9fbbd135f45b25344d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e7db29beffd5c4919db6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-9300000000-4c538868e09296d8d002	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9100000000-bfc7334dce8da6a03b68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-367ec4db50b4155881ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-c6b605020e856214b779	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-39d5e48e101c649e5e6a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-40812c4c5998a161a155	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9300000000-584fe94f07b7ecbe5e97	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-55612aff1055f21280f2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-cda5e9110b13a03b3671	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55234

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61295

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33856

CRC / DFC (Dictionary of Food Compounds) ID

CTB66-Z:HCS07-D

EAFUS ID

3241

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

rw1036061

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