Showing Compound 2-Ethylbenzenethiol (FDB021284)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:35 UTC

Update date

2018-05-29 01:50:30 UTC

Primary ID

FDB021284

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethylbenzenethiol

Description

2-Ethylbenzenethiol belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. 2-Ethylbenzenethiol is a roasted and sulfurous tasting compound. Based on a literature review very few articles have been published on 2-Ethylbenzenethiol.

CAS Number

4500-58-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Ethyl-benzenethiol	HMDB
2-Ethylthiophenol	HMDB
FEMA 3345	HMDB
O-Ethylthiophenol	HMDB
Benzenethiol, 2-ethyl-	biospider
O-ethylthiophenol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.02	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.71 m³·mol⁻¹	ChemAxon
Polarizability	15.74 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

C8H10S

IUPAC name

2-ethylbenzene-1-thiol

InChI Identifier

InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

InChI Key

ABROBCBIIWHVNS-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC=CC=C1S

Average Molecular Weight

138.23

Monoisotopic Molecular Weight

138.05032101

Classification

Description

Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Thiophenols

Sub Class

Not Available

Direct Parent

Thiophenols

Alternative Parents

Substituents

Thiophenol
Monocyclic benzene moiety
Arylthiol
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.51%; H 7.29%; S 23.20%	DFC
Melting Point	Not Available
Boiling Point	Bp 203-205° (210°)	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	d204 1.04	DFC
Refractive Index	n20D 1.5700	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Ethylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-6900000000-5ca6519b93f580983b8a	Spectrum
Predicted GC-MS	2-Ethylbenzenethiol, 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	splash10-000i-0900000000-19845c1a81a280936556	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-4b1ab9ddeb9f2da803aa	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-9000000000-1d3b9bdceaf24c58eaa6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0900000000-266763514adf728b978a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-0900000000-70a4dbf80cb2d4c6e517	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-8900000000-b39cf14c16b9b927e194	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-0bb840c6fbceb35b8790	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9600000000-abc3c67c49da38f6b70c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-9200000000-75b99bf5bb9d7b5db411	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-0900000000-313cb0c8e642829edb24	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f80-3900000000-bfd215966cd5417ac27c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-a4d1e84c1592cbd1c76d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

2964605

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

3734338

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41361

CRC / DFC (Dictionary of Food Compounds) ID

NQF28-F:NQF28-F

EAFUS ID

1312

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

rw1023201

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference