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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:08 UTC
Update Date2023-02-21 17:20:53 UTC
HMDB IDHMDB0031574
Secondary Accession Numbers
  • HMDB31574
Metabolite Identification
Common Name1-Isothiocyanato-6-(methylthio)hexane
Description1-Isothiocyanato-6-(methylthio)hexane, also known as (6-isothiocyanatohexyl)(methyl)sulfane or 6-(methylthio)hexyl isothiocyanate, belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 1-Isothiocyanato-6-(methylthio)hexane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Isothiocyanato-6-(methylthio)hexane.
Structure
Data?1677000053
Synonyms
ValueSource
(6-Isothiocyanatohexyl)(methyl)sulfaneChEBI
6-(Methylthio)hexyl isothiocyanateChEBI
6-Isothiocyanatohexyl methyl sulfideChEBI
6-Methylthiohexyl isothiocyanateChEBI
LesquerellinChEBI
(6-Isothiocyanatohexyl)(methyl)sulphaneGenerator
6-(Methylthio)hexyl isothiocyanic acidGenerator
6-Isothiocyanatohexyl methyl sulphideGenerator
6-Methylthiohexyl isothiocyanic acidGenerator
1-Isothiocyanato-6-(methylthio)-hexaneHMDB
6-MHITCHMDB
1-Isothiocyanato-6-(methylsulphanyl)hexaneHMDB
6-MTITCHMDB
1-Isothiocyanato-6-(methylthio)hexaneChEBI
Chemical FormulaC8H15NS2
Average Molecular Weight189.341
Monoisotopic Molecular Weight189.064590865
IUPAC Name1-isothiocyanato-6-(methylsulfanyl)hexane
Traditional Name1-isothiocyanato-6-(methylsulfanyl)hexane
CAS Registry Number4430-39-1
SMILES
CSCCCCCCN=C=S
InChI Identifier
InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
InChI KeyYIBXPFAXPUDDTK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP3.93ALOGPS
logP3.48ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability22.86 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]+143.99931661259
DarkChem[M-H]-138.76931661259
DeepCCS[M+H]+144.64930932474
DeepCCS[M-H]-142.46130932474
DeepCCS[M-2H]-178.84830932474
DeepCCS[M+Na]+153.88130932474
AllCCS[M+H]+141.332859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-149.632859911
AllCCS[M+Na-2H]-151.732859911
AllCCS[M+HCOO]-154.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isothiocyanato-6-(methylthio)hexaneCSCCCCCCN=C=S2284.5Standard polar33892256
1-Isothiocyanato-6-(methylthio)hexaneCSCCCCCCN=C=S1582.6Standard non polar33892256
1-Isothiocyanato-6-(methylthio)hexaneCSCCCCCCN=C=S1652.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-02fx-9300000000-017fef11b1d6617bf0b42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 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-Isothiocyanato-6-(methylthio)hexane 10V, Positive-QTOFsplash10-0006-1900000000-57872caa9484f78bc71f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Positive-QTOFsplash10-001l-4900000000-8c0e37677aa32021a9aa2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Positive-QTOFsplash10-0a5l-9100000000-6a3f22cb23905879f2db2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 10V, Negative-QTOFsplash10-000j-6900000000-834148bdf6f590e4694d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Negative-QTOFsplash10-0002-9200000000-cc88e645e31e8bcde4322015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Negative-QTOFsplash10-052b-9000000000-72ef04d07441db568eb72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 10V, Positive-QTOFsplash10-0006-3900000000-76ecbb6bd71b96115b222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Positive-QTOFsplash10-0a59-9100000000-30909f1b18303f166b502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Positive-QTOFsplash10-074i-9000000000-45035480f5dad1e0f2662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 10V, Negative-QTOFsplash10-0a4r-9500000000-3f71e5ea13dcb5ca9de02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 20V, Negative-QTOFsplash10-000j-8900000000-860b29ad4400172fa2122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-6-(methylthio)hexane 40V, Negative-QTOFsplash10-0a4j-9000000000-03670b13db85226b96702021-09-24Wishart 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 IDFDB008195
KNApSAcK IDC00057395
Chemspider ID144844
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound165224
PDB IDNot Available
ChEBI ID136921
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .