Showing Compound 2-(Methylthio)phenol (FDB021197)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:32 UTC

Update date

2019-11-26 03:20:02 UTC

Primary ID

FDB021197

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(Methylthio)phenol

Description

2-(Methylthio)phenol belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-(Methylthio)phenol is an egg, garlic, and meaty tasting compound. 2-(Methylthio)phenol has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-(methylthio)phenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-(Methylthio)phenol.

CAS Number

1073-29-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(methylthio)phenol, o-	biospider
1-Hydroxy-2-methylmercaptobenzene	HMDB
2-(methylmercapto)Phenol	HMDB
2-(Methylmercapto)phenol	biospider
2-(Methylsulfanyl)phenol	HMDB
2-(Methylsulphanyl)phenol	Generator
2-(methylthio)-Phenol	HMDB
2-(methylthio)Phenol	ChEMBL
2-(methylthio)Phenol, 9ci	HMDB
2-(Methylthio)phenol, 9CI	db_source

Showing 1 to 10 of 27 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.79 g/L	ALOGPS
logP	1.76	ALOGPS
logP	2.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.8 m³·mol⁻¹	ChemAxon
Polarizability	14.7 Å³	ChemAxon
Number of Rings	1	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

C7H8OS

IUPAC name

2-(methylsulfanyl)phenol

InChI Identifier

InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

InChI Key

SOOARYARZPXNAL-UHFFFAOYSA-N

Isomeric SMILES

CSC1=CC=CC=C1O

Average Molecular Weight

140.203

Monoisotopic Molecular Weight

140.029585568

Classification

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkylarylthioether
Phenol
Benzenoid
Monocyclic benzene moiety
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Coffea

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp22 104-106°	DFC
Charge	Not Available
Density	d2525 1.17	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.97%; H 5.75%; O 11.41%; S 22.87%	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	2-(Methylthio)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-4900000000-9df9e3b47559bc3e109e	Spectrum
Predicted GC-MS	2-(Methylthio)phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-022a-6910000000-f26079acf8aa99890f4f	Spectrum
Predicted GC-MS	2-(Methylthio)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-(Methylthio)phenol, 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	splash10-0006-0900000000-8716e65251cb82b4a74c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-3900000000-e5f23b55db1dcb625327	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-4663500751fdcc793b02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-1417b59e5871cf064636	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-7900000000-13ded1ee88593bfd046d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-3000f103cdff6e05e0ca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-b218bfe9d9f05c2637f9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-8900000000-3694fefcea53e5916ec1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-800bea25b39657bb46db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-513995764a1a56c09c63	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9400000000-0e97d57a749a3da8c595	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gvk-9000000000-5872fbab66ef76c03747	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55201

ChEMBL ID

CHEMBL225343

KEGG Compound ID

Not Available

Pubchem Compound ID

61261

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41281

CRC / DFC (Dictionary of Food Compounds) ID

HFV24-Q:NMZ41-Y

EAFUS ID

Not Available

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

rw1035511

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

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Flavor	Citations
egg	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.
meaty	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.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.