Showing Compound S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate (FDB019210)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:12 UTC

Update date

2015-07-21 06:34:07 UTC

Primary ID

FDB019210

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate

Description

S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof. S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate is a vegetable tasting compound. Based on a literature review very few articles have been published on S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate.

CAS Number

55764-31-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,5-Dimethyl-3-(2-thiofuroyl)furan	HMDB
2,5-Dimethyl-3-thiofuroylfuran	HMDB
2-Furancarbothioic acid, S-(2,5-dimethyl-3-furanyl) ester	HMDB
3(2-furoylthio)-2,5-Dimethylfuran	HMDB
3(2-furoylthio)-2,5-dimethylfuran	biospider
3-(2-furoylthio)-2,5-Dimethylfuran	HMDB
3-(2-Furoylthio)-2,5-dimethylfuran	biospider
[(2,5-Dimethylfuran-3-yl)sulphanyl](furan-2-yl)methanone	Generator
S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioic acid	Generator
S-(2,5-Dimethyl-3-furyl) thio-2-furoate	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.51 m³·mol⁻¹	ChemAxon
Polarizability	23.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H10O3S

IUPAC name

[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone

InChI Identifier

InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3

InChI Key

IHJDHYVSIRCWIT-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(SC(=O)C2=CC=CO2)=C(C)O1

Average Molecular Weight

222.26

Monoisotopic Molecular Weight

222.035064876

Classification

Description

Belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid and derivatives

Alternative Parents

Substituents

Furoic acid or derivatives
Aryl thioether
Heteroaromatic compound
Carbothioic s-ester
Thiocarboxylic acid ester
Oxacycle
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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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 59.44%; H 4.53%; O 21.60%; S 14.43%	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	S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9310000000-3f38a97f7bea2d4f033d	Spectrum
Predicted GC-MS	S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate, 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	splash10-00fr-1690000000-2a1d79e465193537a803	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-5790000000-94e353e342dc278bac4f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9300000000-5558a425a68ff28e0030	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0490000000-293c2455ab11327fca2c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0g4l-8960000000-9cb253bb696b5efa7c97	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9300000000-cdcf0e0a7f805e3a96ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004l-9820000000-78c47cb2e4a2b177a69d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9300000000-d33e4db67f67e0c1eb64	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-9300000000-ac14216cb86683326aa2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-325c53b5cb878354ab49	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-a44c4c02db9e4b972019	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvv-9000000000-bdc82088cafb245178d5	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55942

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62106

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39585

CRC / DFC (Dictionary of Food Compounds) ID

LTZ57-I:LTZ57-I

EAFUS ID

1435

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

rw1475701

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

No data available in table

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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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Showing 1 to 1 of 1 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate (FDB019210)

Structure for FDB019210 (S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate)