Showing Compound 3,3'-Dithiobis[2-methylfuran] (FDB019913)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:40 UTC

Update date

2019-11-26 03:18:02 UTC

Primary ID

FDB019913

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3,3'-Dithiobis[2-methylfuran]

Description

3,3'-Dithiobis[2-methylfuran], also known as bis(2-methyl-3-furanyl) disulfide or 3,3'-dithio-2,2'-dimethyldifuran, 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. 3,3'-Dithiobis[2-methylfuran] is a meaty, onion, and roasted tasting compound. 3,3'-Dithiobis[2-methylfuran] has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 3,3'-dithiobis[2-methylfuran] a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,3'-Dithiobis[2-methylfuran].

CAS Number

28588-75-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2-Bis(2-methylfuran-3-yl)disulfane	ChEBI
1,2-Bis(2-methylfuran-3-yl)disulphane	Generator
2-Methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan	ChEBI
2-Methyl-3-[(2-methylfuran-3-yl)disulphanyl]furan	Generator
2-Methyl-3-furyl disulfide	HMDB
3,3'-Dithio-2,2'-dimethyldifuran	ChEBI
3,3'-Dithiobis(2-methyl-furan	HMDB
3,3'-Dithiobis(2-methylfuran)	ChEBI
3,3'-Dithiobis[2-methyl-furan	HMDB
Bis(2-methyl-3-furanyl) disulfide	ChEBI

Showing 1 to 10 of 29 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.25	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.79 m³·mol⁻¹	ChemAxon
Polarizability	22.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H10O2S2

IUPAC name

2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan

InChI Identifier

InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3

InChI Key

OHDFENKFSKIFBJ-UHFFFAOYSA-N

Isomeric SMILES

CC1=C(SSC2=C(C)OC=C2)C=CO1

Average Molecular Weight

226.315

Monoisotopic Molecular Weight

226.012220944

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
Organic disulfide
Oxacycle
Sulfenyl compound
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

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	Bp0.15 90°	DFC
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 53.07%; H 4.45%; O 14.14%; S 28.34%	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	3,3'-Dithiobis[2-methylfuran], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-2910000000-cdb4efbaa82b9b108b49	Spectrum
Predicted GC-MS	3,3'-Dithiobis[2-methylfuran], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3,3'-Dithiobis[2-methylfuran], 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-0290000000-0dc77ae1e33b5f290c53	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0490000000-32873febf58206c30575	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-044r-9400000000-46d9a0378ccfe9acc998	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-c4dd5de4fdc36365c566	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2920000000-3f3cbd8e03c0bc7e3e55	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-9e29374b2b2440aa28b9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-0910000000-95917524accec18b6393	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xr-3900000000-0cfc6df2cbe67dc0f058	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6900000000-505d9ee1f301e572bdfa	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-b593a34adf581c3d9d54	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9700000000-6bf8cd06aa54ed8a9187	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-9500000000-ed12606a67618ad88e93	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

459081

ChEMBL ID

CHEMBL3185064

KEGG Compound ID

Not Available

Pubchem Compound ID

526624

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40201

CRC / DFC (Dictionary of Food Compounds) ID

MFW30-X:MFW30-X

EAFUS ID

343

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

28588-75-2

GoodScent ID

rw1035721

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

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