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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 21:15:47 UTC

Update Date

2023-02-21 17:25:14 UTC

HMDB ID

HMDB0036204

Secondary Accession Numbers

HMDB36204

Metabolite Identification

Common Name

1-(Methylsulfanyl)-1-oxopropan-2-yl acetate

Description

1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 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). Based on a literature review very few articles have been published on 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(Methylsulfanyl)-1-oxopropan-2-yl acetic acid	Generator
1-(Methylsulphanyl)-1-oxopropan-2-yl acetate	Generator
1-(Methylsulphanyl)-1-oxopropan-2-yl acetic acid	Generator

Chemical Formula

C₆H₁₀O₃S

Average Molecular Weight

162.207

Monoisotopic Molecular Weight

162.035064876

IUPAC Name

1-(methylsulfanyl)-1-oxopropan-2-yl acetate

Traditional Name

1-(methylsulfanyl)-1-oxopropan-2-yl acetate

CAS Registry Number

74586-09-7

SMILES

CSC(=O)C(C)OC(C)=O

InChI Identifier

InChI=1S/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3

InChI Key

BYXWIZRQYXPTSL-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
Carboxylic acid ester
Sulfenyl compound
Monocarboxylic acid or derivatives
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036204)
Cytoplasm (HMDB: HMDB0036204)

Source

Exogenous

Food

Food (HMDB: HMDB0036204)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036204)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	73.00 °C. @ 8.50 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	0.939 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.43 g/L	ALOGPS
logP	0.89	ALOGPS
logP	0.87	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.06 m³·mol⁻¹	ChemAxon
Polarizability	15.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.082	31661259
DarkChem	[M-H]-	131.395	31661259
DeepCCS	[M+H]+	139.227	30932474
DeepCCS	[M-H]-	135.715	30932474
DeepCCS	[M-2H]-	172.929	30932474
DeepCCS	[M+Na]+	148.142	30932474
AllCCS	[M+H]+	135.7	32859911
AllCCS	[M+H-H2O]+	132.0	32859911
AllCCS	[M+NH4]+	139.2	32859911
AllCCS	[M+Na]+	140.2	32859911
AllCCS	[M-H]-	135.8	32859911
AllCCS	[M+Na-2H]-	138.2	32859911
AllCCS	[M+HCOO]-	140.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate	CSC(=O)C(C)OC(C)=O	1693.8	Standard polar	33892256
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate	CSC(=O)C(C)OC(C)=O	1102.4	Standard non polar	33892256
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate	CSC(=O)C(C)OC(C)=O	1146.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-a82cfca82d4ac42f2ee0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 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 - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 10V, Positive-QTOF	splash10-03di-1900000000-3167c1a235ccfe2411a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 20V, Positive-QTOF	splash10-0h90-5900000000-b2731d6c6cdd3c336394	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 40V, Positive-QTOF	splash10-0udm-9400000000-c5fdd60bd164fa45734b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 10V, Negative-QTOF	splash10-052b-9200000000-161ba5aa9a8afbdb5b0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 20V, Negative-QTOF	splash10-06r2-9300000000-d100b1bde95e5c0e783b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 40V, Negative-QTOF	splash10-0aba-9000000000-d9f065087b5caeb80a41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 10V, Negative-QTOF	splash10-0ktb-9600000000-5f74389d0af5f3bc04e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 20V, Negative-QTOF	splash10-052b-9000000000-cd6ba0bd3fbf28484924	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-cbcd20f3af087485866a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 10V, Positive-QTOF	splash10-0gvx-8900000000-0a072d4bfe9a6d4066c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 20V, Positive-QTOF	splash10-0zmu-9400000000-2f0f9a8c3f994acf9b6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate 40V, Positive-QTOF	splash10-0007-9000000000-08cde34acec84006bfc0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB015062

KNApSAcK ID

Not Available

Chemspider ID

21105964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57509249

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1038381

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 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate (HMDB0036204)

MOL for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

3D MOL for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

3D SDF for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

3D-SDF for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

PDB for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

3D PDB for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

SMILES for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

INCHI for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

Structure for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

3D Structure for HMDB0036204 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra