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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 17:43:48 UTC

Update Date

2023-02-21 17:20:44 UTC

HMDB ID

HMDB0031521

Secondary Accession Numbers

HMDB31521

Metabolite Identification

Common Name

Ethyl 2-mercaptopropionate

Description

Ethyl 2-mercaptopropionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Ethyl 2-mercaptopropionate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl 2-mercaptopropionic acid	Generator
Diethyl methyl(3-oxocyclohexyl)malonate	HMDB
Ethyl 2-sulfanylpropanoic acid	Generator
Ethyl 2-sulphanylpropanoate	Generator
Ethyl 2-sulphanylpropanoic acid	Generator
Ethyl 2-mercaptopropanoic acid	Generator

Chemical Formula

C₅H₁₀O₂S

Average Molecular Weight

134.197

Monoisotopic Molecular Weight

134.040150254

IUPAC Name

ethyl 2-sulfanylpropanoate

Traditional Name

ethyl 2-sulfanylpropanoate

CAS Registry Number

103616-07-5

SMILES

CCOC(=O)C(C)S

InChI Identifier

InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3

InChI Key

LXXNWCFBZHKFPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Alkylthiol
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: HMDB0031521)
Cytoplasm (HMDB: HMDB0031521)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7947 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.87 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.07	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.48 m³·mol⁻¹	ChemAxon
Polarizability	13.87 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]+	128.758	31661259
DarkChem	[M-H]-	122.928	31661259
DeepCCS	[M+H]+	131.998	30932474
DeepCCS	[M-H]-	129.858	30932474
DeepCCS	[M-2H]-	165.889	30932474
DeepCCS	[M+Na]+	140.742	30932474
AllCCS	[M+H]+	131.1	32859911
AllCCS	[M+H-H2O]+	127.1	32859911
AllCCS	[M+NH4]+	134.9	32859911
AllCCS	[M+Na]+	136.0	32859911
AllCCS	[M-H]-	132.0	32859911
AllCCS	[M+Na-2H]-	135.5	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2-mercaptopropionate	CCOC(=O)C(C)S	1381.7	Standard polar	33892256
Ethyl 2-mercaptopropionate	CCOC(=O)C(C)S	972.4	Standard non polar	33892256
Ethyl 2-mercaptopropionate	CCOC(=O)C(C)S	955.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2-mercaptopropionate,1TMS,isomer #1	CCOC(=O)C(C)S[Si](C)(C)C	1153.3	Semi standard non polar	33892256
Ethyl 2-mercaptopropionate,1TMS,isomer #1	CCOC(=O)C(C)S[Si](C)(C)C	1123.6	Standard non polar	33892256
Ethyl 2-mercaptopropionate,1TBDMS,isomer #1	CCOC(=O)C(C)S[Si](C)(C)C(C)(C)C	1354.3	Semi standard non polar	33892256
Ethyl 2-mercaptopropionate,1TBDMS,isomer #1	CCOC(=O)C(C)S[Si](C)(C)C(C)(C)C	1340.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-mercaptopropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03g0-9100000000-bec006cdcb5b2db141c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-mercaptopropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-mercaptopropionate 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 - Ethyl 2-mercaptopropionate 10V, Positive-QTOF	splash10-000i-3900000000-a89b6d4c4ca717795a35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Positive-QTOF	splash10-000i-9300000000-567340df9836d09b8ce5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Positive-QTOF	splash10-0a4r-9000000000-6ad93d5ee8aba398445d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 10V, Negative-QTOF	splash10-001s-9500000000-934f3a27130435cb2d25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Negative-QTOF	splash10-000b-9200000000-4afa2be15ae1c98eb373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Negative-QTOF	splash10-05a9-9100000000-a76f0fdf78f4d4f48cf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 10V, Positive-QTOF	splash10-06ri-9500000000-4738867d02ec6ef7ee76	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Positive-QTOF	splash10-03di-9100000000-69c86fd3f4c99c2c4ce9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Positive-QTOF	splash10-03di-9000000000-801472196f1de52b744e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 10V, Negative-QTOF	splash10-0ab9-6900000000-af83178ea8e416957e8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 20V, Negative-QTOF	splash10-001i-9100000000-8646fc9db42c3a4b41aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-mercaptopropionate 40V, Negative-QTOF	splash10-0a59-9000000000-11fef718c2af971e7942	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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+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

FDB008122

KNApSAcK ID

Not Available

Chemspider ID

453329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519709

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827011

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Ethyl 2-mercaptopropionate (HMDB0031521)

MOL for HMDB0031521 (Ethyl 2-mercaptopropionate)

3D MOL for HMDB0031521 (Ethyl 2-mercaptopropionate)

3D SDF for HMDB0031521 (Ethyl 2-mercaptopropionate)

3D-SDF for HMDB0031521 (Ethyl 2-mercaptopropionate)

PDB for HMDB0031521 (Ethyl 2-mercaptopropionate)

3D PDB for HMDB0031521 (Ethyl 2-mercaptopropionate)

SMILES for HMDB0031521 (Ethyl 2-mercaptopropionate)

INCHI for HMDB0031521 (Ethyl 2-mercaptopropionate)

Structure for HMDB0031521 (Ethyl 2-mercaptopropionate)

3D Structure for HMDB0031521 (Ethyl 2-mercaptopropionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra