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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:37:50 UTC

Update Date

2023-02-21 17:23:42 UTC

HMDB ID

HMDB0033856

Secondary Accession Numbers

HMDB33856

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	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

Chemical Formula

C₅H₁₀OS

Average Molecular Weight

118.197

Monoisotopic Molecular Weight

118.045235632

IUPAC Name

1-(propylsulfanyl)ethan-1-one

Traditional Name

1-(propylsulfanyl)ethanone

CAS Registry Number

2307-10-0

SMILES

CCCSC(C)=O

InChI Identifier

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

InChI Key

SBWFWBJCYMBZEY-UHFFFAOYSA-N

Chemical Taxonomy

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

Cellular substructure

Extracellular (HMDB: HMDB0033856)
Cytoplasm (HMDB: HMDB0033856)

Source

Exogenous

Exogenous (HMDB: HMDB0033856)

Food

Food (HMDB: HMDB0033856)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0033856)

Biological role

Nutrient (HMDB: HMDB0033856)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	137.00 to 139.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	9515 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.878 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	123.169	31661259
DarkChem	[M-H]-	119.195	31661259
DeepCCS	[M+H]+	134.027	30932474
DeepCCS	[M-H]-	132.131	30932474
DeepCCS	[M-2H]-	167.767	30932474
DeepCCS	[M+Na]+	142.227	30932474
AllCCS	[M+H]+	126.0	32859911
AllCCS	[M+H-H2O]+	121.9	32859911
AllCCS	[M+NH4]+	129.9	32859911
AllCCS	[M+Na]+	131.0	32859911
AllCCS	[M-H]-	134.4	32859911
AllCCS	[M+Na-2H]-	138.4	32859911
AllCCS	[M+HCOO]-	142.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Propyl thioacetate	CCCSC(C)=O	1301.8	Standard polar	33892256
S-Propyl thioacetate	CCCSC(C)=O	883.5	Standard non polar	33892256
S-Propyl thioacetate	CCCSC(C)=O	922.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - S-Propyl thioacetate EI-B (Non-derivatized)	splash10-0006-9000000000-9d59c00678babcad2e23	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - S-Propyl thioacetate EI-B (Non-derivatized)	splash10-0006-9000000000-9d59c00678babcad2e23	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Propyl thioacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-d05aa12e60f710c7d44f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Propyl thioacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

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

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012037

KNApSAcK ID

Not Available

Chemspider ID

55234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61295

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for S-Propyl thioacetate (HMDB0033856)

MOL for HMDB0033856 (S-Propyl thioacetate)

3D MOL for HMDB0033856 (S-Propyl thioacetate)

3D SDF for HMDB0033856 (S-Propyl thioacetate)

3D-SDF for HMDB0033856 (S-Propyl thioacetate)

PDB for HMDB0033856 (S-Propyl thioacetate)

3D PDB for HMDB0033856 (S-Propyl thioacetate)

SMILES for HMDB0033856 (S-Propyl thioacetate)

INCHI for HMDB0033856 (S-Propyl thioacetate)

Structure for HMDB0033856 (S-Propyl thioacetate)

3D Structure for HMDB0033856 (S-Propyl thioacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra