Showing Compound Methyl phenyl sulfide (FDB012855)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:24 UTC

Update date

2019-11-26 03:07:44 UTC

Primary ID

FDB012855

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl phenyl sulfide

Description

Methyl phenyl sulfide, also known as (1-thiaethyl)benzene or (methylthio)benzene, 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. Methyl phenyl sulfide is a solvent, spicy, and toluene tasting compound. Methyl phenyl sulfide has been detected, but not quantified in, several different foods, such as coffee and coffee products, herbs and spices, arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), and cereals and cereal products. This could make methyl phenyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl phenyl sulfide.

CAS Number

100-68-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1-Thiaethyl)benzene	ChEBI
(Methylsulfanyl)benzene	HMDB
(methylsulfanyl)benzene	biospider
(methylthio)-Benzene	HMDB
(Methylthio)benzene	ChEBI
(methylthio)benzene	biospider
(methylthio)Benzene, 9ci	HMDB
(Methylthio)benzene, 9CI	db_source
1-Phenyl-1-thiaethane	ChEBI
Anisole, thio-	biospider

Showing 1 to 10 of 32 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.6	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.82 m³·mol⁻¹	ChemAxon
Polarizability	13.91 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

C7H8S

IUPAC name

(methylsulfanyl)benzene

InChI Identifier

InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

HNKJADCVZUBCPG-UHFFFAOYSA-N

Isomeric SMILES

CSC1=CC=CC=C1

Average Molecular Weight

124.203

Monoisotopic Molecular Weight

124.034670946

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
Alkylarylthioether
Benzenoid
Monocyclic benzene moiety
Sulfenyl compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

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	Bp6 58-60°	DFC
Charge	Not Available
Density	d254 1.05	DFC
Experimental logP	2.74	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	0.506 mg/mL at 25 oC	SUZUKI,T et al.(1991)
Isoelectric point	Not Available
Mass Composition	C 67.69%; H 6.49%; S 25.82%	DFC
Melting Point	Fp -15°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl phenyl sulfide, non-derivatized, GC-MS Spectrum	splash10-0fk9-9500000000-e5cde2928e0b7e33c1cc	Spectrum
GC-MS	Methyl phenyl sulfide, non-derivatized, GC-MS Spectrum	splash10-0fk9-9500000000-e5cde2928e0b7e33c1cc	Spectrum
Predicted GC-MS	Methyl phenyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9700000000-11fda9666ffc9c48ef85	Spectrum
Predicted GC-MS	Methyl phenyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl phenyl sulfide, 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	splash10-004i-0900000000-7a2b7d600eac8b432197	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-2e4e71ca972a8dbea03b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-914f8ae63ade7b0e8225	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-9700000000-90cfe5bbf335721813fe	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9500000000-64a9a8207ef6b8e75a12	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-98ccfcce7dba596c651a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-657e1439635c6222c9b5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-c3ab1655b883c8f68436	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9000000000-d65947711d78df83feb2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-56c97b9074caec5428fb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-cc45e695f23bb26199e9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-9200000000-67be3f05fa6b53640634	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7239

ChEMBL ID

CHEMBL192899

KEGG Compound ID

Not Available

Pubchem Compound ID

7520

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34448

CRC / DFC (Dictionary of Food Compounds) ID

HMM72-H:HMM72-H

EAFUS ID

2473

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

rw1108231

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

Arabica coffee	Expected but not quantified	Not Available	DFC CODES
Breakfast cereal	Expected but not quantified	Not Available	DFC CODES
Robusta coffee	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 3 of 3 entries

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
solvent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
toluene	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.