Showing Compound (Methylthio)acetaldehyde (FDB008381)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2015-07-20 22:21:44 UTC

Primary ID

FDB008381

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(Methylthio)acetaldehyde

Description

(Methylthio)acetaldehyde, also known as 2-[methylthio]ethanal or methylmercapto acetaldehyde, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups (Methylthio)acetaldehyde is a garlic, mustard, and nutty tasting compound. Based on a literature review very few articles have been published on (Methylthio)acetaldehyde.

CAS Number

23328-62-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(Methylmercapto)acetaldehyde	ChEBI
2-(Methylsulfanyl)acetaldehyde	ChEBI
2-(Methylthio)acetaldehyde	ChEBI
2-[Methylthio]ethanal	ChEBI
2-Methylthioacetaldehyde	ChEBI
Methylmercapto acetaldehyde	ChEBI
Methylthioethanal	ChEBI
2-(Methylsulphanyl)acetaldehyde	Generator
2-Methylsulfanylacetaldehyde	HMDB
FEMA 3206	HMDB
Methylthioacetaldehyde	HMDB
(Methylsulphanyl)acetaldehyde	Generator
(Methylthio)acetaldehyde	db_source
2-methylsulfanylacetaldehyde	biospider

Predicted Properties

Property	Value	Source
Water Solubility	38.4 g/L	ALOGPS
logP	0.89	ALOGPS
logP	0.23	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	-7.2	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	24.2 m³·mol⁻¹	ChemAxon
Polarizability	9.29 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

C3H6OS

IUPAC name

2-(methylsulfanyl)acetaldehyde

InChI Identifier

InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3

InChI Key

NCNSBFDGXBKAKB-UHFFFAOYSA-N

Isomeric SMILES

CSCC=O

Average Molecular Weight

90.144

Monoisotopic Molecular Weight

90.013935504

Classification

Description

Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	Not Available
Physical Description	Not Available
Mass Composition	C 39.97%; H 6.71%; O 17.75%; S 35.57%	DFC
Melting Point	Not Available
Boiling Point	Bp10 35°	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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(Methylthio)acetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-9000000000-6065f640de69bbdb7d44	Spectrum
Predicted GC-MS	(Methylthio)acetaldehyde, 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	splash10-0006-9000000000-f18a53fdf202845d9de2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-241963a830b2b2463d8f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-e76adb3f5b9e2523efcc	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-2ee324b8c27fce7af587	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000m-9000000000-5ffb46d1887ac4369e61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-80d19f10ee29064ac9be	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	splash10-03di-9000000000-a69c972125cbbf6fc1d5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-49a04a9f08aed12bd6e1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-a287554b4517839806be	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9063092

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10887828

Pubchem Substance ID

Not Available

ChEBI ID

50716

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31718

CRC / DFC (Dictionary of Food Compounds) ID

GBS97-M:DHN06-U

EAFUS ID

2514

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

rw1009011

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
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable	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.
mustard	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.