Record Information
Version1.0
Creation date2010-04-08 22:13:19 UTC
Update date2019-11-26 03:15:15 UTC
Primary IDFDB017798
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isothiocyanato-7-(methylthio)heptane
Description1-Isothiocyanato-7-(methylthio)heptane 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-7-(methylthio)heptane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-7-(methylthio)heptane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isothiocyanato-7-(methylthio)heptane.
CAS Number4430-38-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP4.44ALOGPS
logP3.93ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.61 m³·mol⁻¹ChemAxon
Polarizability24.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H17NS2
IUPAC name1-isothiocyanato-7-(methylsulfanyl)heptane
InChI IdentifierInChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3
InChI KeyLDIRGNDMTOGVRB-UHFFFAOYSA-N
Isomeric SMILESCSCCCCCCCN=C=S
Average Molecular Weight203.368
Monoisotopic Molecular Weight203.080240929
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
  • 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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Isothiocyanato-7-(methylthio)heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vp-9500000000-ba53d21f8c1e2ed99f43Spectrum
Predicted GC-MS1-Isothiocyanato-7-(methylthio)heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Isothiocyanato-7-(methylthio)heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-9310000000-ccf472613f0e922ecffd2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2910000000-a862e2715bdf242cada82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1930000000-3a18128f2dd1b3167b472021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2910000000-0f9446d8988695a534282021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-1930000000-66cf7f87bb6502bb984e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0pb9-1940000000-c215b9e0c0e5c812eba12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1920000000-e8250cc560fa36ea78d52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-004l-9000000000-e0ac8295acf3c24e4cbd2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-1910000000-f0302c8f2d3d9ff4eb202021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9310000000-5c57b09420bbab3d1ed72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-7900000000-1d20ce7ec9dded5cae522021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-5900000000-74776c65f1a28fddd1362021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-00di-0900000000-0bbd0469c5c639c34eff2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0a59-6900000000-51fa1a2ceab6692156722021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-1940000000-6819ca55ade374ab61512021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0a4i-1910000000-dbf0459aab0ed7dbd62b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1910000000-d94d88f75a42f45c72cb2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1690000000-a96dde381732001543282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-6920000000-4cf7f494c005f21caa582016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9200000000-abb987f8ee95050642002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-9380000000-4e16df5bb4f1ceca28f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9110000000-60bc87ef64b0f409f3cc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-bf8b1f9af9b269cff5b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-3590000000-7734094a60f6cee778db2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-5b1ae2a7a5ea2821455a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID8300665
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10125146
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38440
CRC / DFC (Dictionary of Food Compounds) IDLBC42-T:LBC42-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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