Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:08:09 UTC
Update Date2022-03-07 02:57:01 UTC
HMDB IDHMDB0041448
Secondary Accession Numbers
  • HMDB41448
Metabolite Identification
Common NameDicyclohexyl disulfide
DescriptionDicyclohexyl 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.
Structure
Data?1563863664
Synonyms
ValueSource
Dicyclohexyl disulphideGenerator
Bis(cyclohexyl) disulfideHMDB
Bis(cyclohexyl)disulfideHMDB
Cyclohexyl disulfideHMDB
Cyclohexyl disulfide (6ci,7ci,8ci)HMDB
DicyclohexyldisulphideHMDB
Disulfide, dicyclohexylHMDB
FEMA 3448HMDB
Pyromellitic diimideHMDB
(Cyclohexyldisulphanyl)cyclohexaneGenerator
Chemical FormulaC12H22S2
Average Molecular Weight230.433
Monoisotopic Molecular Weight230.116292084
IUPAC Name(cyclohexyldisulfanyl)cyclohexane
Traditional Namedicyclohexyl disulfide
CAS Registry Number2550-40-5
SMILES
C1CCC(CC1)SSC1CCCCC1
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 KeyODHAQPXNQDBHSH-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point162.00 to 163.00 °C. @ 6.00 mm HgThe Good Scents Company Information System
Water Solubility0.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.094 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP6.16ALOGPS
logP4.85ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.06 m³·mol⁻¹ChemAxon
Polarizability27.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.89331661259
DarkChem[M-H]-150.4131661259
DeepCCS[M+H]+152.86330932474
DeepCCS[M-H]-150.17130932474
DeepCCS[M-2H]-185.98730932474
DeepCCS[M+Na]+161.56730932474
AllCCS[M+H]+157.132859911
AllCCS[M+H-H2O]+153.632859911
AllCCS[M+NH4]+160.432859911
AllCCS[M+Na]+161.332859911
AllCCS[M-H]-153.732859911
AllCCS[M+Na-2H]-154.532859911
AllCCS[M+HCOO]-155.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dicyclohexyl disulfideC1CCC(CC1)SSC1CCCCC12299.2Standard polar33892256
Dicyclohexyl disulfideC1CCC(CC1)SSC1CCCCC11782.2Standard non polar33892256
Dicyclohexyl disulfideC1CCC(CC1)SSC1CCCCC11854.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dicyclohexyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9410000000-6e7584587cd3d985a3982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicyclohexyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Positive-QTOFsplash10-001i-4490000000-98102cebc2c48d74b22e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Positive-QTOFsplash10-001i-6970000000-9c5e41eec7e5e3300c3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Positive-QTOFsplash10-052f-9000000000-c773fdf031360621bcb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Negative-QTOFsplash10-004i-1190000000-572ef3032d9c393ac8dd2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Negative-QTOFsplash10-02vi-2920000000-35003422e7dc6bd6e2492016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Negative-QTOFsplash10-001i-9810000000-561b48109493ef7c6e952016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Negative-QTOFsplash10-016r-0930000000-d549aea2e5055fa25e872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Negative-QTOFsplash10-014i-0900000000-c8783571bbdc96ceac312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Negative-QTOFsplash10-03di-3910000000-6d66ff290e931ac6e3292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 10V, Positive-QTOFsplash10-00ls-2930000000-9317e7a7cd91b0449dc42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 20V, Positive-QTOFsplash10-001i-9320000000-9ae826bb8d12d24921d62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicyclohexyl disulfide 40V, Positive-QTOFsplash10-00lr-9400000000-c93c2d5ce4ad476d715d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021401
KNApSAcK IDNot Available
Chemspider ID16423
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17356
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .