Record Information
Version1.0
Creation date2010-04-08 22:10:20 UTC
Update date2018-05-28 23:38:59 UTC
Primary IDFDB012744
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIbervirin
DescriptionIbervirin, also known as fema 3312, 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. Ibervirin is an extremely weak basic (essentially neutral) compound (based on its pKa). Ibervirin is an earthy, horseradish, and sulfurous tasting compound. Ibervirin is found, on average, in the highest concentration in kohlrabis. Ibervirin has also been detected, but not quantified in, several different foods, such as brassicas, cabbages, horseradish, root vegetables, and white cabbages. This could make ibervirin a potential biomarker for the consumption of these foods.
CAS Number505-79-3
Structure
Thumb
Synonyms
SynonymSource
1-Isothiocyanato-3-(methylsulfanyl)propaneHMDB
1-Isothiocyanato-3-(methylthio)-propaneHMDB
3-(Methylthio)propyl isothiocyanateHMDB
3-Methylmercaptopropyl isothiocyanateHMDB
3-MethylthiopropylHMDB
3-Methylthiopropyl isothiocyanateHMDB
FEMA 3312HMDB
Isothiocyanic acid, 3-(methylthio)propyl esterHMDB
1-Isothiocyanato-3-(methylsulphanyl)propaneGenerator
IberverinMeSH
Ibervirindb_source
Propane, 1-isothiocyanato-3-(methylthio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.52ALOGPS
logP2.08ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.17 m³·mol⁻¹ChemAxon
Polarizability16.52 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H9NS2
IUPAC name1-isothiocyanato-3-(methylsulfanyl)propane
InChI IdentifierInChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChI KeyLDKSCZJUIURGMW-UHFFFAOYSA-N
Isomeric SMILESCSCCCN=C=S
Average Molecular Weight147.262
Monoisotopic Molecular Weight147.017640673
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

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 40.78%; H 6.16%; N 9.51%; S 43.55%DFC
Melting PointNot Available
Boiling PointBp12 120.5-122°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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-9000000000-fa1c7f825399edce2cc9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-81cdda80e5f5c08f389dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9400000000-16e4afd00016a6cd5adcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-04bc154cbe5f2a4aa5c0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-8900000000-e4d70a9300088fdf5085JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-7f5c22f92eeb816d4fc2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-e1afb705242e5e19afadJSpectraViewer
ChemSpider ID56142
ChEMBL IDCHEMBL3186484
KEGG Compound IDNot Available
Pubchem Compound ID62351
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34370
CRC / DFC (Dictionary of Food Compounds) IDHKM68-W:HKM68-W
EAFUS ID2550
Dr. Duke ID3-(METHYLTHIO)-PROPYL-ISOTHIOCYANATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035801
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
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
horseradish
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).