Showing Compound 2-Methyl-3-furanthiol (FDB015527)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:54 UTC

Update date

2019-11-26 03:11:46 UTC

Primary ID

FDB015527

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-3-furanthiol

Description

2-Methyl-3-furanthiol 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-Methyl-3-furanthiol exists in all eukaryotes, ranging from yeast to plants to humans. 2-Methyl-3-furanthiol is a coconut, fishy, and meaty tasting compound. 2-Methyl-3-furanthiol has been detected, but not quantified in, fishes. This could make 2-methyl-3-furanthiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-furanthiol.

CAS Number

28588-74-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Furanmethanethiol	MeSH, HMDB
2-Methyl, 3-furanethiol	HMDB
2-methyl, 3-furanethiol	biospider
2-Methyl-3-furanthiol	MeSH
2-Methyl-3-furylmercaptan	HMDB
2-Methyl-3-furylthiol	HMDB
2-Methyl-3-mercaptofuran	HMDB
2-methyl-3-mercaptofuran	biospider
2-Methyl-3-sulfanylfuran	HMDB
2-methyl-3-sulfanylfuran	biospider

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	1.98	ALOGPS
logP	1.41	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.73 m³·mol⁻¹	ChemAxon
Polarizability	11.72 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

C5H6OS

IUPAC name

2-methylfuran-3-thiol

InChI Identifier

InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3

InChI Key

RUYNUXHHUVUINQ-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(S)C=CO1

Average Molecular Weight

114.166

Monoisotopic Molecular Weight

114.013935504

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
Furan
Oxacycle
Arylthiol
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Animal

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 52.60%; H 5.30%; O 14.01%; S 28.09%	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-Methyl-3-furanthiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-9600000000-eccb55d5343e9c251658	Spectrum
Predicted GC-MS	2-Methyl-3-furanthiol, 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	splash10-014i-0900000000-6ce4be2b10a4be6f4253	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3900000000-5a003d9707e021305d2c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-0c6649e525494449ad3a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-cd0db8f4690a0cc11614	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-7900000000-ebb00308f629a9e58257	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9000000000-0314ed33cb070beceefa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-5900000000-8a1ec50dfa0a8946063c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9100000000-ee4bec6396e98bfb7203	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-9000000000-4105861bf2311ffad545	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-044l-9200000000-34b37cae372dfad651a6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-9500000000-a3eca7df180979578f43	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-81e138901f91b42f8616	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

31587

ChEMBL ID

CHEMBL3188696

KEGG Compound ID

Not Available

Pubchem Compound ID

34286

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36611

CRC / DFC (Dictionary of Food Compounds) ID

KCZ71-I:KCZ71-I

EAFUS ID

2328

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

28588-74-1

GoodScent ID

rw1035411

SuperScent ID

34286

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
coconut	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fishy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meat	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.