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Showing Compound 6-Isothiocyanato-1-hexene (FDB017794)

Record Information
Version1.0
Creation date2010-04-08 22:13:19 UTC
Update date2019-11-26 03:15:14 UTC
Primary IDFDB017794
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Isothiocyanato-1-hexene
Description6-Isothiocyanato-1-hexene 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. 6-Isothiocyanato-1-hexene has been detected, but not quantified in, brassicas and root vegetables. This could make 6-isothiocyanato-1-hexene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Isothiocyanato-1-hexene.
CAS Number49776-81-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5-Hexenyl isothiocyanateHMDB, MeSH
5-HeITCMeSH
6-isothiocyanatohex-1-enebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP3.46ALOGPS
logP2.98ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.45 m³·mol⁻¹ChemAxon
Polarizability16.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H11NS
IUPAC name6-isothiocyanatohex-1-ene
InChI IdentifierInChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2
InChI KeyWRFHVMFZOJHYGN-UHFFFAOYSA-N
Isomeric SMILESC=CCCCCN=C=S
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
Classification
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
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.53%; H 7.85%; N 9.92%; S 22.70%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Isothiocyanato-1-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059f-9000000000-f14d415d4d9fc3da846fSpectrum
Predicted GC-MS6-Isothiocyanato-1-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-866603d42b4460ac888d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-9300000000-2ac181968f964d54c3892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7715db68ecbc6d88e0c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-f70ceef1daca05e4bc1f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9600000000-9bf881c69fcd642f1f882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-d11d4d4ad65f15f52ba82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9400000000-c2e9750d06a148c955962021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-9a510efd6751d63a017a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-5aeb691119efb24daf1d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-22View Spectrum
NMRNot Available
ChemSpider ID160714
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID184852
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38436
CRC / DFC (Dictionary of Food Compounds) IDLBC31-P:LBC31-P
EAFUS ID1656
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1586791
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference