Showing Compound 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate (FDB015062)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:37 UTC

Update date

2015-07-20 23:14:18 UTC

Primary ID

FDB015062

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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.

CAS Number

74586-09-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(Methylsulfanyl)-1-oxopropan-2-yl acetate	manual
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

Showing 1 to 4 of 4 entries

Predicted 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

Chemical Formula

C6H10O3S

IUPAC name

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

InChI Identifier

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

InChI Key

BYXWIZRQYXPTSL-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

162.207

Monoisotopic Molecular Weight

162.035064876

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
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

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 44.43%; H 6.21%; O 29.59%; S 19.77%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

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

NMR

Not Available

External Links

ChemSpider ID

21105964

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

57509249

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36204

CRC / DFC (Dictionary of Food Compounds) ID

JXY03-Q:JYB03-M

EAFUS ID

2517

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

Not Available

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate (FDB015062)

Structure for FDB015062 (1-(Methylsulfanyl)-1-oxopropan-2-yl acetate)