Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:57 UTC
Update Date2023-02-21 17:21:13 UTC
HMDB IDHMDB0031708
Secondary Accession Numbers
  • HMDB31708
Metabolite Identification
Common Name1,2-Bis(methylthio)ethane
Description1,2-Bis(methylthio)ethane, also known as 1,2-bis(methylsulfanyl)ethane or 2,5-dithiahexane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Based on a literature review very few articles have been published on 1,2-Bis(methylthio)ethane.
Structure
Data?1677000073
Synonyms
ValueSource
1,2-Bis(methylmercapto)ethaneHMDB
1,2-Bis(methylsulfanyl)ethaneHMDB
1,2-Bis(methylthio)-ethaneHMDB
1,2-Bis(methylthio)ethane, 9ciHMDB
2,5-DithiahexaneHMDB
CH3Sch2ch2Sch3HMDB
Ethane, 1,2-bis(methylthio)- (9ci)HMDB
1,2-Bis(methylsulphanyl)ethaneHMDB
Chemical FormulaC4H10S2
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
IUPAC Name1,2-bis(methylsulfanyl)ethane
Traditional Nameethane, 1,2-bis(methylthio)-
CAS Registry Number6628-18-8
SMILES
CSCCSC
InChI Identifier
InChI=1S/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3
InChI KeyUJTDKNZVLGVLFT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point178.00 to 180.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5188 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.538 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP1.69ALOGPS
logP1.76ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.22 m³·mol⁻¹ChemAxon
Polarizability14.38 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]+123.14331661259
DarkChem[M-H]-118.12431661259
DeepCCS[M+H]+129.12630932474
DeepCCS[M-H]-127.09630932474
DeepCCS[M-2H]-162.56830932474
DeepCCS[M+Na]+136.80430932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+127.632859911
AllCCS[M+Na]+128.732859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Bis(methylthio)ethaneCSCCSC1444.5Standard polar33892256
1,2-Bis(methylthio)ethaneCSCCSC988.4Standard non polar33892256
1,2-Bis(methylthio)ethaneCSCCSC1009.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Bis(methylthio)ethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-cc220b65d5ce80c514102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Bis(methylthio)ethane 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 - 1,2-Bis(methylthio)ethane 10V, Positive-QTOFsplash10-00di-1900000000-406a2ae8ecf0d6e71a0f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Positive-QTOFsplash10-00fr-8900000000-af2b109f71ebdc5dc8ac2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Positive-QTOFsplash10-0a6s-9100000000-449ec1e1cf3e4f8b2ebf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 10V, Negative-QTOFsplash10-0002-9000000000-f2f0e1a833d7f56a05fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Negative-QTOFsplash10-006t-9300000000-d9db90281f3cad9f42b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Negative-QTOFsplash10-0002-9000000000-836c50a8237a59a6186a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 10V, Positive-QTOFsplash10-00di-6900000000-76f01b5791b86e948f402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Positive-QTOFsplash10-03fr-9000000000-98847199a58ac1dddefe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Positive-QTOFsplash10-03dj-9000000000-75ca637f2bbf5ed80a762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart 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
  • 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 IDFDB008371
KNApSAcK IDNot Available
Chemspider ID21628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23110
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593811
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.. .