4-Methylthio-3-butenyl isothiocyanate
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
Structure for 4-Methylthio-3-butenyl isothiocyanate
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (59.99024648,3.28332628);(99.02629764,3.568690678);(101.0419477,11.97896287);(112.0215466,6.300441698);(116.0528467,11.41199992);(143.9936176,4.142532013);(160.0249177,40.23778673) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (46.99499752,2.106494688);(53.03857658,10.60586683);(55.05422664,2.169558635);(57.06987671,2.294938525);(68.04947561,2.13404495);(71.99024648,2.152278046);(85.01064758,2.511022256);(97.01064758,1.889082079);(99.02629764,7.451442759);(101.0419477,17.25283686);(112.0215466,5.121974344);(116.0528467,12.70209674);(126.0371967,3.612502339);(160.0249177,8.26397063) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,4.957409291);(25.00727645,1.496016309);(39.02292652,6.312617214);(41.03857658,6.458975757);(44.97934745,1.479320754);(46.99499752,4.686102868);(51.02292652,3.036794261);(53.03857658,12.67416939);(55.05422664,4.720998059);(57.06987671,2.07121391);(59.99024648,4.351785212);(61.01064758,3.664178656);(68.04947561,1.688738609);(70.99499752,3.319879345);(71.99024648,3.311333305);(73.01064758,4.995659402);(82.99499752,1.545084184);(85.01064758,3.685434728);(99.02629764,2.361749805);(101.0419477,3.916420344) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (32.98044461,4.028395704);(46.99609468,29.67733862);(57.97569358,3.965826413);(110.0069937,5.67966899);(112.0226438,5.7399345);(158.0103648,37.33095338) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (44.98044461,7.259917397);(46.99609468,49.96370939);(57.97569358,13.66708632);(110.0069937,2.365346024);(114.0382938,6.421996312);(158.0103648,7.599807739) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (32.98044461,0.6963702703);(44.98044461,8.434782013);(46.99609468,52.35461151);(57.97569358,31.86376486);(71.99134364,1.390941294);(95.99134364,0.4683240609) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Radish | Vegetables, Root vegetables | Publications | Show |
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