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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:13 UTC
Update Date2023-02-21 17:18:49 UTC
HMDB IDHMDB0029572
Secondary Accession Numbers
  • HMDB29572
Metabolite Identification
Common NameDiethyl disulfide
DescriptionDiethyl disulfide, also known as 1,1'-dithiodiethane or 3,4-dithiahexane, 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. Diethyl disulfide is possibly neutral. Diethyl disulfide is a garlic and greasy tasting compound. Diethyl disulfide has been detected, but not quantified, in cabbages and fruits.
Structure
Data?1676999929
Synonyms
ValueSource
Diethyl disulphideGenerator
1,1'-DithiodiethaneHMDB
1-(Ethyldisulfanyl)ethaneHMDB
3,4-DithiahexaneHMDB
Disulfide, diethylHMDB
Ethyl disulfide (8ci)HMDB
Ethyl disulphideHMDB
Ethyldisulfanyl-ethaneHMDB
EthyldithioethaneHMDB
(Ethyldisulphanyl)ethaneGenerator
Chemical FormulaC4H10S2
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
IUPAC Name(ethyldisulfanyl)ethane
Traditional Namediethyl disulfide
CAS Registry Number110-81-6
SMILES
CCSSCC
InChI Identifier
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChI KeyCETBSQOFQKLHHZ-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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-101.5 °CNot Available
Boiling Point152.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.3 mg/mL at 25 °CNot Available
LogP3.169 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.79 g/LALOGPS
logP2.44ALOGPS
logP2.01ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.59 m³·mol⁻¹ChemAxon
Polarizability13.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.32731661259
DarkChem[M-H]-120.50631661259
DeepCCS[M+H]+127.32530932474
DeepCCS[M-H]-125.35830932474
DeepCCS[M-2H]-160.70730932474
DeepCCS[M+Na]+135.14330932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-148.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethyl disulfideCCSSCC1190.0Standard polar33892256
Diethyl disulfideCCSSCC900.5Standard non polar33892256
Diethyl disulfideCCSSCC937.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9100000000-bb92bc3d1e1c590e0a1f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl 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 - Diethyl disulfide 10V, Positive-QTOFsplash10-00di-3900000000-0b2ca2e11ed8d99f1e3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Positive-QTOFsplash10-03kc-9300000000-6811bbbe0cb8bc91a7ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Positive-QTOFsplash10-03fr-9000000000-39c811367a1c3b79493f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 10V, Negative-QTOFsplash10-006x-9500000000-fe1bfc8202a054ebfe0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Negative-QTOFsplash10-08fr-9100000000-a819b742173fd513de482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Negative-QTOFsplash10-0a6u-9100000000-f3b595b2c65c0f8e4f092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 10V, Negative-QTOFsplash10-08fr-9000000000-c0ebcdd8a2d95dad483d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Negative-QTOFsplash10-0a4i-9000000000-68f0b8c8ce385fddf5682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Negative-QTOFsplash10-0bt9-9000000000-d6fc250a749c0b4ddc822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 10V, Positive-QTOFsplash10-03dl-9000000000-3009380d13405e81f4b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 20V, Positive-QTOFsplash10-03di-9000000000-241d55dfd77f673958882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl disulfide 40V, Positive-QTOFsplash10-03di-9000000000-28bd05adf658a2383db12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000727
KNApSAcK IDC00050438
Chemspider ID7786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8077
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042351
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.. .