Showing Compound Bis(2,5-dimethyl-3-furanyl) disulfide (FDB015021)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:36 UTC

Update date

2015-07-20 23:13:43 UTC

Primary ID

FDB015021

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Bis(2,5-dimethyl-3-furanyl) disulfide

Description

Bis(2,5-dimethyl-3-furanyl) disulfide 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. Bis(2,5-dimethyl-3-furanyl) disulfide is a meaty tasting compound. Based on a literature review very few articles have been published on Bis(2,5-dimethyl-3-furanyl) disulfide.

CAS Number

28588-73-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,3'-Dithiobis(2,5-dimethyl-furan	HMDB
3,3'-Dithiobis(2,5-dimethylfuran)	HMDB
3,3'-Dithiobis[2,5-dimethyl-furan	HMDB
3,3'-Dithiobis[2,5-dimethylfuran], 9ci, 8ci	HMDB
3,3'-Dithiobis[2,5-dimethylfuran], 9CI, 8CI	db_source
3-[(2,5-Dimethylfuran-3-yl)disulphanyl]-2,5-dimethylfuran	Generator
Bis(2,5-dimethyl-3-furanyl) disulphide	Generator
Bis(2,5-dimethyl-3-furyl) disulfide	HMDB
bis(2,5-Dimethyl-3-furyl) disulfide	biospider
FEMA 3476	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.28	ALOGPS
logP	3.65	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-2.2	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	68.09 m³·mol⁻¹	ChemAxon
Polarizability	26.92 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

C12H14O2S2

IUPAC name

3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

InChI Identifier

InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

InChI Key

JDWCALSZHJBMIQ-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1

Average Molecular Weight

254.368

Monoisotopic Molecular Weight

254.043521072

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

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	Not Available
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	Bis(2,5-dimethyl-3-furanyl) disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-8950000000-69a2fc73059db9ba5b86	Spectrum
Predicted GC-MS	Bis(2,5-dimethyl-3-furanyl) disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bis(2,5-dimethyl-3-furanyl) disulfide, 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	splash10-0a4i-3290000000-1691f762f2e7525f2248	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-4590000000-317be92494bc0d48d650	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9200000000-edecec0990599f3e7bb3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-17bce2bcfc78b0e72de6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4920000000-63805c16bf5684ff5c8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066v-9620000000-f10a90e9ea714c456166	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1910000000-e20d341e97264e86f602	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-6900000000-487aae7a4cf5c593915e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-005d-9410000000-a049a49e9b35230de2a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0920000000-cbd8819f5315b1321f90	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zj1-8900000000-589d50fc5269617528d4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fv-5900000000-63de8b5b58b2503dafaa	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

557342

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

642117

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36167

CRC / DFC (Dictionary of Food Compounds) ID

JXY04-R:JXY04-R

EAFUS ID

342

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

rw1036411

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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Showing 1 to 1 of 1 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Bis(2,5-dimethyl-3-furanyl) disulfide (FDB015021)

Structure for FDB015021 (Bis(2,5-dimethyl-3-furanyl) disulfide)