Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2020-02-24 19:10:50 UTC
Primary IDFDB008193
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSulforaphene
Description(r)-(e)-sulforaphene is a member of the class of compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H) (r)-(e)-sulforaphene is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (r)-(e)-sulforaphene can be found in root vegetables, which makes (r)-(e)-sulforaphene a potential biomarker for the consumption of this food product.
CAS Number592-95-0
Structure
Thumb
Synonyms
SynonymSource
(R)-(e)-SulphorapheneGenerator
SulphorapheneHMDB
(1E)-4-Isothiocyanato-1-methanesulphinylbut-1-eneGenerator
SulforapheneMeSH
(1E)-4-isothiocyanato-1-(methylsulfinyl)-1-butenebiospider
(E)-4-Isothiocyanato-1-methanesulfinyl-but-1-enebiospider
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-biospider
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)- (9CI)biospider
Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl esterbiospider
Raphanindb_source
Sulforaphenbiospider
Sulphoraphenbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.89 g/LALOGPS
logP1.62ALOGPS
logP0.31ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.7 m³·mol⁻¹ChemAxon
Polarizability18.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H9NOS2
IUPAC name(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
InChI IdentifierInChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
InChI KeyQKGJFQMGPDVOQE-HWKANZROSA-N
Isomeric SMILESCS(=O)\C=C\CCN=C=S
Average Molecular Weight175.272
Monoisotopic Molecular Weight175.012555295
Classification
Description belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Sulfoxide
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfinyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 41.12%; H 5.18%; N 7.99%; O 9.13%; S 36.59%DFC
Melting PointNot Available
Boiling PointNot Available
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, Positivesplash10-03di-9300000000-2d4f8b6e4945e5c6315bJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0c00-0900000000-89154314f5b082d7f270JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ti-7900000000-4bb9dbc53df569bd1877JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ti-7900000000-73e71f9aac5512485188JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-f757a79499c3240fdb9dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i29-4900000000-1168444758c2e4c68e19JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-7cc8cbea22b2d7a84209JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-9600000000-0b2eaa4c8a6ea9c5918eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9100000000-cb5d818246892b5dea9dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9000000000-47fb15faa4c196c239d8JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6433206
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDDL99-M:DDL99-M
EAFUS IDNot Available
Dr. Duke IDL-SULFORAPHENE|RAPHANIN
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
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).