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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:11:40 UTC
Update Date2019-07-23 06:15:52 UTC
HMDB IDHMDB0034370
Secondary Accession Numbers
  • HMDB34370
Metabolite Identification
Common NameIbervirin
DescriptionIbervirin is found in brassicas. Ibervirin is found in hydrolysates of crucifer seeds. Also found in cabbage, cauliflower, kohlrabi, horse radish (Armoracia lapathifolia), Japanese horseradish (Wasabi japonica) and radish (Rapharius sativus). Ibervirin is a flavouring ingredien
Structure
Data?1563862552
Synonyms
ValueSource
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
Chemical FormulaC5H9NS2
Average Molecular Weight147.262
Monoisotopic Molecular Weight147.017640673
IUPAC Name1-isothiocyanato-3-(methylsulfanyl)propane
Traditional Name1-isothiocyanato-3-(methylsulfanyl)propane
CAS Registry Number505-79-3
SMILES
CSCCCN=C=S
InChI Identifier
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChI KeyLDKSCZJUIURGMW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-9000000000-fa1c7f825399edce2cc9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-81cdda80e5f5c08f389dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9400000000-16e4afd00016a6cd5adcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-04bc154cbe5f2a4aa5c0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-8900000000-e4d70a9300088fdf5085JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-7f5c22f92eeb816d4fc2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-e1afb705242e5e19afadJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012744
KNApSAcK IDNot Available
Chemspider ID56142
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62351
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .