Record Information
Version1.0
Creation date2010-04-08 22:13:19 UTC
Update date2019-11-27 17:34:04 UTC
Primary IDFDB017791
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isothiocyanatopentane
Description1-Isothiocyanatopentane, also known as N-pentyl 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-Isothiocyanatopentane is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Isothiocyanatopentane is a green tasting compound. 1-Isothiocyanatopentane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanatopentane a potential biomarker for the consumption of these foods.
CAS Number629-12-9
Structure
Thumb
Synonyms
SynonymSource
1-Isothiocyanato-pentaneHMDB
N-Amyl isothiocyanateHMDB
N-Pentyl isothiocyanateHMDB
Pentyl isothiocyanateHMDB
n-Amyl isothiocyanatedb_source
N-pentyl isothiocyanatebiospider
Pentane, 1-isothiocyanato-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.43ALOGPS
logP2.84ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.8 m³·mol⁻¹ChemAxon
Polarizability15.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H11NS
IUPAC name1-isothiocyanatopentane
InChI IdentifierInChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
InChI KeySGHJUJBYMSVAJY-UHFFFAOYSA-N
Isomeric SMILESCCCCCN=C=S
Average Molecular Weight129.223
Monoisotopic Molecular Weight129.061220047
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 55.77%; H 8.58%; N 10.84%; S 24.81%DFC
Melting PointNot Available
Boiling PointBp 191°DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9000000000-07840e04a41d7408fe38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4900000000-0496303187ea50f757baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-5ff12e1f8832b5d54dbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-6d500f1c77b29fa57acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3900000000-994f3a5d593db03c5ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9500000000-8e708bf67741caac8623View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1aaeefea27908b1c8c7fView in MoNA
ChemSpider ID62623
ChEMBL IDCHEMBL1814589
KEGG Compound IDNot Available
Pubchem Compound ID69415
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38433
CRC / DFC (Dictionary of Food Compounds) IDLBC28-T:LBC28-T
EAFUS ID204
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1586811
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
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference