Showing Compound S-Ethyl thioacetate (FDB003210)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:42 UTC

Update date

2015-07-20 21:51:59 UTC

Primary ID

FDB003210

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-Ethyl thioacetate

Description

S-Ethyl 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-Ethyl thioacetate is a coffee, fruity, and garlic tasting compound. Based on a literature review a small amount of articles have been published on S-Ethyl thioacetate.

CAS Number

625-60-5

Structure

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

Synonyms

Synonym	Source
S-Ethyl thioacetic acid	Generator
Acetic acid, thio-, ethyl ester	HMDB
Ethanethioic acid S-ethyl ester	HMDB
Ethanethioic acid, ethyl ester	HMDB
Ethanethioic acid, S-ethyl ester	HMDB
Ethyl ethanethioate	HMDB
Ethyl thioacetate	HMDB
Ethyl thiolacetate	HMDB
FEMA 3282	HMDB
S-Ethyl ethanethioate	HMDB
S-Ethyl thiolacetate	HMDB
Thioacetic acid, ethyl ester	HMDB
Thioethyl compound	HMDB
1-(Ethylsulphanyl)ethan-1-one	Generator
S-Ethyl thioacetate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	14.6 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.93	ChemAxon
logS	-0.85	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	2	ChemAxon
Refractivity	28.51 m³·mol⁻¹	ChemAxon
Polarizability	11.2 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

C4H8OS

IUPAC name

1-(ethylsulfanyl)ethan-1-one

InChI Identifier

InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3

InChI Key

APTGPWJUOYMUCE-UHFFFAOYSA-N

Isomeric SMILES

CCSC(C)=O

Average Molecular Weight

104.171

Monoisotopic Molecular Weight

104.029585568

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

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 46.12%; H 7.74%; O 15.36%; S 30.78%	DFC
Melting Point	Not Available
Boiling Point	Bp 116-117°	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 0.98	DFC
Refractive Index	n21D 1.4583	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	S-Ethyl thioacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-ed6927b9e2dbf4a5f682	Spectrum
GC-MS	S-Ethyl thioacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-ed6927b9e2dbf4a5f682	Spectrum
Predicted GC-MS	S-Ethyl thioacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9000000000-e0fa87fab76b010a5bd8	Spectrum
Predicted GC-MS	S-Ethyl 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	splash10-08fr-9500000000-88c4267b6156fe1f55f4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvr-9300000000-73cdaf3991e6667a5024	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-7de551afa3f5f64b827d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-9300000000-962e4dbfc18dfce6e0b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9100000000-af7d416c38d06f9e6dd8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d9c4251433f4499fa4c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-87b93ea65a84d22e4c23	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-d5118a4098e97d70be31	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d57786c6f85cd2923cae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9100000000-d7ee32fe61357c2d7d36	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-9000000000-bcedcbc26c2b50ad781f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-7d99a8e75ab0848d7ecd	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55117

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61171

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31190

CRC / DFC (Dictionary of Food Compounds) ID

CTB66-Z:CTB69-C

EAFUS ID

1310

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

rw1028461

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
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	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.
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.