Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:26 UTC
Update Date2023-02-21 17:23:00 UTC
HMDB IDHMDB0033044
Secondary Accession Numbers
  • HMDB33044
Metabolite Identification
Common Name1-(Methylthio)propyl propyl disulfide
Description1-(Methylthio)propyl propyl 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. 1-(Methylthio)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), red onion, garden onion (var.), green onion, and garden onions (Allium cepa). This could make 1-(methylthio)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Methylthio)propyl propyl disulfide.
Structure
Thumb
Synonyms
ValueSource
1-(Methylthio)propyl propyl disulphideGenerator
3-Ethyl-2,4,5-trithiaoctaneHMDB
DL-2,3-Dimethoxy-2,3-diphenylsuccinonitrileHMDB
meso-2,3-Dimethoxy-2,3-diphenylsuccinnonitrileHMDB
1-(Methylsulphanyl)-1-(propyldisulphanyl)propaneGenerator
Chemical FormulaC7H16S3
Average Molecular Weight196.397
Monoisotopic Molecular Weight196.041412582
IUPAC Name1-(methylsulfanyl)-1-(propyldisulfanyl)propane
Traditional Name1-(methylsulfanyl)-1-(propyldisulfanyl)propane
CAS Registry Number126876-22-0
SMILES
CCCSSC(CC)SC
InChI Identifier
InChI=1S/C7H16S3/c1-4-6-9-10-7(5-2)8-3/h7H,4-6H2,1-3H3
InChI KeyRBSQCQCFXKACSX-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.07 g/LALOGPS
logP3.82ALOGPS
logP3.79ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.62 m³·mol⁻¹ChemAxon
Polarizability22.44 ųChemAxon
Number of Rings0ChemAxon
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]+143.70531661259
DarkChem[M-H]-137.67431661259
DeepCCS[M+H]+145.69930932474
DeepCCS[M-H]-143.50930932474
DeepCCS[M-2H]-179.39430932474
DeepCCS[M+Na]+154.53430932474
AllCCS[M+H]+140.932859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+144.932859911
AllCCS[M-H]-147.232859911
AllCCS[M+Na-2H]-149.832859911
AllCCS[M+HCOO]-152.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(Methylthio)propyl propyl disulfideCCCSSC(CC)SC1841.5Standard polar33892256
1-(Methylthio)propyl propyl disulfideCCCSSC(CC)SC1336.1Standard non polar33892256
1-(Methylthio)propyl propyl disulfideCCCSSC(CC)SC1435.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002u-9200000000-cac7cf60be9694ff1ed02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(Methylthio)propyl propyl 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 - 1-(Methylthio)propyl propyl disulfide 10V, Positive-QTOFsplash10-0002-3900000000-ea6d9f777a649978b27e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Positive-QTOFsplash10-0a6u-9500000000-77e580ab9fa134b8ecdc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Positive-QTOFsplash10-004l-9100000000-2b1c754f388c0bb808192016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 10V, Negative-QTOFsplash10-0002-9200000000-f15695dc2c7e5f93212e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Negative-QTOFsplash10-0002-9300000000-ee9ef60115d12a06cb002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Negative-QTOFsplash10-0002-9000000000-a241d769a5bdfcc93cd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 10V, Negative-QTOFsplash10-08mi-9200000000-732b1d0b51a354a509df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Negative-QTOFsplash10-00fs-9000000000-942bc58c8f979388886b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Negative-QTOFsplash10-0002-9000000000-6854588ee2a738a07d472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 10V, Positive-QTOFsplash10-0fk9-1900000000-824a3167e6a79beec2b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 20V, Positive-QTOFsplash10-004i-9000000000-0df8542982907ffc3a9f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(Methylthio)propyl propyl disulfide 40V, Positive-QTOFsplash10-002g-9000000000-3ca2524b88285d7c29582021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB011037
KNApSAcK IDC00056773
Chemspider ID460903
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528856
PDB IDNot Available
ChEBI ID173961
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631281
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.. .