Showing Compound 2-Ethylthiophene (FDB014059)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:03 UTC

Update date

2019-11-26 03:09:28 UTC

Primary ID

FDB014059

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethylthiophene

Description

2-Ethylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Ethylthiophene has been detected, but not quantified in, guavas (Psidium guajava). This could make 2-ethylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethylthiophene.

CAS Number

872-55-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.59 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.84	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
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	32.74 m³·mol⁻¹	ChemAxon
Polarizability	12.56 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

C6H8S

IUPAC name

2-ethylthiophene

InChI Identifier

InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

InChI Key

JCCCMAAJYSNBPR-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC=CS1

Average Molecular Weight

112.193

Monoisotopic Molecular Weight

112.034670946

Classification

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Thiophene
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 134°	DFC
Charge	Not Available
Density	d204 0.99	DFC
Experimental logP	2.87	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	0.292 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 64.23%; H 7.19%; S 28.58%	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
GC-MS	2-Ethylthiophene, non-derivatized, GC-MS Spectrum	splash10-01ot-9300000000-e7bc5eb1d41d9e60117f	Spectrum
GC-MS	2-Ethylthiophene, non-derivatized, GC-MS Spectrum	splash10-01ot-9300000000-e7bc5eb1d41d9e60117f	Spectrum
Predicted GC-MS	2-Ethylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dj-9400000000-fa430daaab15c9146d89	Spectrum
Predicted GC-MS	2-Ethylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Ethylthiophene, 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	splash10-03di-1900000000-90672c963e3273d20d88	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2900000000-bbebf24f3ef0a8b93208	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbl-9000000000-603b7830b69b588b3a39	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-ca49fd85b9ae86337a22	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3900000000-6e787379310c677cdc56	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-9cbad17fd76b2ec464b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-48fcfc514b09ab16643a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-40f930d914fb5c4e11ec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b0f0dafeab218048bc1e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-6c37b8b1c039950bbe5a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-8900000000-56961c6290e1941246c4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uds-9000000000-095cf66f12535d9e5abf	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

12815

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13388

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35384

CRC / DFC (Dictionary of Food Compounds) ID

JNC26-B:JNC26-B

EAFUS ID

Not Available

Dr. Duke ID

2-ETHYL-THIOPHENE

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 2-Ethylthiophene (FDB014059)

Structure for FDB014059 (2-Ethylthiophene)