Showing Compound S-Methyl butanethioate (FDB003211)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:42 UTC

Update date

2019-11-26 02:58:37 UTC

Primary ID

FDB003211

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-Methyl butanethioate

Description

S-Methyl butanethioate belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review a small amount of articles have been published on S-Methyl butanethioate.

CAS Number

2432-51-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
S-Methyl butanethioic acid	Generator
Butanethioic acid, S-methyl ester	HMDB
Butyric acid, thio-, S-methyl ester	HMDB
FEMA 3310	HMDB
Methane N-thiolbutyrate	HMDB
Methanethiol butyrate	HMDB
Methanethiol N-butyrate	HMDB
Methyl thiobutanoate	HMDB
Methyl thiobutyrate	HMDB
Methyl thiolbutyrate	HMDB, MeSH
S-Methyl thiobutanoate	HMDB
S-Methyl thiobutyrate	HMDB
1-(Methylsulphanyl)butan-1-one	Generator
Butanethioic acid, s-methyl ester	biospider
Butyric acid, thio-, s-methyl ester	biospider
Methane n-thiolbutyrate	biospider
Methanethiol n-butyrate	biospider
S-Methyl butanethioate	db_source
S-methyl thiobutanoate	biospider
S-methyl thiobutyrate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	7.07 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.82	ChemAxon
logS	-1.2	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	32.94 m³·mol⁻¹	ChemAxon
Polarizability	13.01 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

C5H10OS

IUPAC name

1-(methylsulfanyl)butan-1-one

InChI Identifier

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

InChI Key

GRLJIIJNZJVMGP-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)SC

Average Molecular Weight

118.197

Monoisotopic Molecular Weight

118.045235632

Classification

Description

Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Fatty acyl thioesters

Alternative Parents

Substituents

Fatty acyl thioester
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic 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

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 50.81%; H 8.53%; O 13.54%; S 27.13%	DFC
Melting Point	Not Available
Boiling Point	Bp757 142-142.5°	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	Not Available
Refractive Index	n25D 1.4595	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-Methyl butanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ba-9100000000-0a3ecb7a35c92be4a1da	Spectrum
Predicted GC-MS	S-Methyl butanethioate, 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	splash10-014i-2900000000-370a55f711ad5240bb1f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v4i-9700000000-fafa871eec81a38025a7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e0d1479e56febc98b952	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-9700000000-fd20089f110a6fb016f6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9000000000-468c9af2b8450ec0c374	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-5fc52e0656e3a10154ae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-9600000000-d5824dd6e48df6d0cb0c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-4341d277bd8ad1d72d1b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-66f618711c3917de1c9d	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56225

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62444

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31191

CRC / DFC (Dictionary of Food Compounds) ID

CTB74-A:CTB75-B

EAFUS ID

2524

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

rw1035781

SuperScent ID

62444

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
animal	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
putrid	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage	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.