Record Information
Version1.0
Creation date2010-04-08 22:13:19 UTC
Update date2019-11-26 03:15:14 UTC
Primary IDFDB017793
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isothiocyanato-4-methylpentane
Description1-Isothiocyanato-4-methylpentane 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-4-methylpentane has been detected, but not quantified in, root vegetables. This could make 1-isothiocyanato-4-methylpentane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Isothiocyanato-4-methylpentane.
CAS Number17608-07-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.059 g/LALOGPS
logP3.86ALOGPS
logP3.13ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.35 m³·mol⁻¹ChemAxon
Polarizability17.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H13NS
IUPAC name1-isothiocyanato-4-methylpentane
InChI IdentifierInChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
InChI KeyCZWUENKYXFGDIG-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCCN=C=S
Average Molecular Weight143.25
Monoisotopic Molecular Weight143.076870111
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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Isothiocyanato-4-methylpentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-a68c41313f11eb85baaeSpectrum
Predicted GC-MS1-Isothiocyanato-4-methylpentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Isothiocyanato-4-methylpentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-e5a0b9ddbb4be8c2a2be2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9300000000-40636462814638437bab2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0673-9000000000-150e07aabdb9fe6a23272016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-1c92060b877d4dcd782a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9600000000-620966ccac837dbb6a6e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-04f93e2c76fc5aac60ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9400000000-c52dbd9a9143ed0200122021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-9b52747ee188ea150c702021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9000000000-bd952f1c270b9cb9def12021-09-24View Spectrum
NMRNot Available
ChemSpider ID453098
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID519452
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38435
CRC / DFC (Dictionary of Food Compounds) IDLBC30-O:LBC30-O
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