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

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

Back