Showing Compound Dicyclohexyl disulfide (FDB021401)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:40 UTC

Update date

2015-07-21 06:52:47 UTC

Primary ID

FDB021401

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dicyclohexyl disulfide

Description

Dicyclohexyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Dicyclohexyl disulfide is an alliaceous, berry, and clam tasting compound. Based on a literature review very few articles have been published on Dicyclohexyl disulfide.

CAS Number

2550-40-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Dicyclohexyl disulphide	Generator
Bis(cyclohexyl) disulfide	HMDB
Bis(cyclohexyl)disulfide	HMDB
Cyclohexyl disulfide	HMDB
Cyclohexyl disulfide (6ci,7ci,8ci)	HMDB
Dicyclohexyldisulphide	HMDB
Disulfide, dicyclohexyl	HMDB
FEMA 3448	HMDB
Pyromellitic diimide	HMDB
(Cyclohexyldisulphanyl)cyclohexane	Generator
Cyclohexyl disulfide (6CI,7CI,8CI)	biospider
Pyromellitic dIImide	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	6.16	ALOGPS
logP	4.85	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.06 m³·mol⁻¹	ChemAxon
Polarizability	27.58 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

C12H22S2

IUPAC name

(cyclohexyldisulfanyl)cyclohexane

InChI Identifier

InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2

InChI Key

ODHAQPXNQDBHSH-UHFFFAOYSA-N

Isomeric SMILES

C1CCC(CC1)SSC1CCCCC1

Average Molecular Weight

230.433

Monoisotopic Molecular Weight

230.116292084

Classification

Description

Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.55%; H 9.62%; S 27.83%	DFC
Melting Point	Not Available
Boiling Point	Bp20 195°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.5430	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dicyclohexyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9410000000-6e7584587cd3d985a398	Spectrum
Predicted GC-MS	Dicyclohexyl 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	splash10-001i-4490000000-98102cebc2c48d74b22e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-6970000000-9c5e41eec7e5e3300c3e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-c773fdf031360621bcb0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1190000000-572ef3032d9c393ac8dd	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02vi-2920000000-35003422e7dc6bd6e249	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9810000000-561b48109493ef7c6e95	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0930000000-d549aea2e5055fa25e87	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-c8783571bbdc96ceac31	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3910000000-6d66ff290e931ac6e329	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ls-2930000000-9317e7a7cd91b0449dc4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9320000000-9ae826bb8d12d24921d6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9400000000-c93c2d5ce4ad476d715d	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

16423

ChEMBL ID

CHEMBL3188833

KEGG Compound ID

Not Available

Pubchem Compound ID

17356

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41448

CRC / DFC (Dictionary of Food Compounds) ID

NSN29-I:NSN29-I

EAFUS ID

883

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

rw1010211

SuperScent ID

17356

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
musty	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
berry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
alliaceous	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.
egg	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nut skin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
crab	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.