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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:43 UTC
Update Date2022-03-07 02:56:34 UTC
HMDB IDHMDB0040348
Secondary Accession Numbers
  • HMDB40348
Metabolite Identification
Common Name1,8-Octanedithiol
Description1,8-Octanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,8-Octanedithiol is an earthy, meaty, and mushroom tasting compound. Based on a literature review a significant number of articles have been published on 1,8-Octanedithiol.
Structure
Data?1563863541
Synonyms
ValueSource
1,8-DimercaptooctaneHMDB
1,8-OctamethylenedithiolHMDB
FEMA 3514HMDB
NanoThinks(TM) thio8HMDB
Octamethylene dimercaptanHMDB
Octane-1,8-dithiolHMDB
1,8-OctanedithiolMeSH
Chemical FormulaC8H18S2
Average Molecular Weight178.359
Monoisotopic Molecular Weight178.084991956
IUPAC Nameoctane-1,8-dithiol
Traditional Nameoctane-1,8-dithiol
CAS Registry Number1191-62-4
SMILES
SCCCCCCCCS
InChI Identifier
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChI KeyPGTWZHXOSWQKCY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point0.9 °CNot Available
Boiling Point142.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility15.79 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.214 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.63ALOGPS
logP3.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability22.77 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]+140.03631661259
DarkChem[M-H]-137.40331661259
DeepCCS[M+H]+146.82330932474
DeepCCS[M-H]-144.46530932474
DeepCCS[M-2H]-180.26230932474
DeepCCS[M+Na]+155.5230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,8-OctanedithiolSCCCCCCCCS1890.9Standard polar33892256
1,8-OctanedithiolSCCCCCCCCS1450.7Standard non polar33892256
1,8-OctanedithiolSCCCCCCCCS1469.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,8-Octanedithiol,1TMS,isomer #1C[Si](C)(C)SCCCCCCCCS1683.8Semi standard non polar33892256
1,8-Octanedithiol,1TMS,isomer #1C[Si](C)(C)SCCCCCCCCS1676.6Standard non polar33892256
1,8-Octanedithiol,2TMS,isomer #1C[Si](C)(C)SCCCCCCCCS[Si](C)(C)C1898.9Semi standard non polar33892256
1,8-Octanedithiol,2TMS,isomer #1C[Si](C)(C)SCCCCCCCCS[Si](C)(C)C1958.6Standard non polar33892256
1,8-Octanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS1933.1Semi standard non polar33892256
1,8-Octanedithiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS1880.0Standard non polar33892256
1,8-Octanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS[Si](C)(C)C(C)(C)C2377.5Semi standard non polar33892256
1,8-Octanedithiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCCCCCCCCS[Si](C)(C)C(C)(C)C2356.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,8-Octanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fbj-9500000000-af78363dfcff0a3799c82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,8-Octanedithiol 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 - 1,8-Octanedithiol 10V, Positive-QTOFsplash10-004i-0900000000-c94427f85c17b17ad00a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Positive-QTOFsplash10-004i-2900000000-27c7841c81b128d4e2432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Positive-QTOFsplash10-06tf-9100000000-e811ffb3082f6dfc38782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Negative-QTOFsplash10-004i-1900000000-80f0f3b132888c64fd722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Negative-QTOFsplash10-004i-2900000000-0eefeff37be6dbe907802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Negative-QTOFsplash10-001i-9000000000-a9941013ea50027341a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Negative-QTOFsplash10-004i-0900000000-4453af1ef9e4f3b3433c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Negative-QTOFsplash10-004i-0900000000-91a3611fc7c79ef569ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Negative-QTOFsplash10-0059-9700000000-06292075da950073a9e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 10V, Positive-QTOFsplash10-004j-3900000000-08c4da773672a50eba8f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 20V, Positive-QTOFsplash10-0230-9200000000-a10fcfbc9ddae4d985432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,8-Octanedithiol 40V, Positive-QTOFsplash10-0007-9000000000-44df27496f7f06f693bd2021-09-25Wishart 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 IDFDB020073
KNApSAcK IDC00056582
Chemspider ID13838
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14493
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036621
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.. .