precursor

Showing entry for 4-Methylthio-3-butenyl isothiocyanate

Identification

PhytoHub ID
PHUB001895
Name
4-Methylthio-3-butenyl isothiocyanate
Systematic Name
Not Available
Synonyms
  • Raphasatin
CAS Number
Not Available
Average Mass
159.27
Monoisotopic Mass
159.017641642
Chemical Formula
C6H9NS2
IUPAC Name
(1E)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene
InChI Key
RYSPJKHYSHFYEB-HWKANZROSA-N
InChI Identifier
InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+
SMILES
CS\C=C\CCN=C=S
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.09e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
2.99
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
12.36
Refractivity
48.0959
Polarizability
17.429947893186917
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.3497662213058896
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isothiocyanates
Super-class
Organosulfur compounds
Sub-class
Not Available
Direct Parent Name
Isothiocyanates
Alternative Parent Names
["Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Sulfenyl compounds", "Thioenol ethers"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Sulfenyl compound", "Thioenolether"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-ca3c50db46ede46985a52019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-6900000000-32526f0f5bcf9c0618122019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-9000000000-d415176683d176e6451a2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-6900000000-ec9fe9051b5062fa1d262019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-db9ff5f20e6f2038de0c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-21f443f100b9c2bed7922019-02-23View Spectrum

Food Sources

NameGroup
RadishVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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