Methyl isothiocyanate
precursor
Showing entry for Methyl isothiocyanate
Identification
- PhytoHub ID
- PHUB001839
- Name
- Methyl isothiocyanate
- Systematic Name
- Not Available
- Synonyms
- Methyl-ITC
- CAS Number
- Not Available
- Average Mass
- 73.11
- Monoisotopic Mass
- 72.998620275
- Chemical Formula
- C2H3NS
- IUPAC Name
- isothiocyanatomethane
- InChI Key
- LGDSHSYDSCRFAB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C2H3NS/c1-3-2-4/h1H3
- SMILES
CN=C=S
- Structure
Structure for Methyl isothiocyanate
Calculated Properties
- Solubility (ALOGPS)
- 3.21e+00 g/l
- LogS (ALOGPS)
- -1.36
- LogP (ALOGPS)
- 1.07
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 12.36
- Refractivity
- 21.329099999999997
- Polarizability
- 7.197755976971227
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 1.474214798273661
- 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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite 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", "Imines", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
- External Descriptor Annotations
- ["Nematicides", "isothiocyanate"]
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Imine", "Isothiocyanate", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (12.0,1.21);(14.0,1.85);(15.0,9.17);(26.0,1.03);(27.0,2.75);(28.0,10.67);(29.0,1.08);(32.0,10.41);(35.0,4.47);(38.0,3.65);(39.0,4.47);(40.0,4.82);(41.0,1.57);(44.0,13.34);(45.0,23.28);(46.0,5.33);(47.0,1.8);(57.0,6.72);(58.0,1.18);(70.0,7.99);(71.0,4.47);(72.0,43.44);(73.0,99.99);(74.0,5.47);(75.0,4.63) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (12.0,1.21);(14.0,1.85);(15.0,9.17);(26.0,1.03);(27.0,2.75);(28.0,10.67);(29.0,1.08);(32.0,10.41);(35.0,4.47);(38.0,3.65);(39.0,4.47);(40.0,4.82);(41.0,1.57);(44.0,13.34);(45.0,23.28);(46.0,5.33);(47.0,1.8);(57.0,6.72);(58.0,1.18);(70.0,7.99);(71.0,4.47);(72.0,43.44);(73.0,99.99);(74.0,5.47);(75.0,4.63) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.02599842,3.226837848);(43.97152142,13.5224213);(44.97934602,13.88190612);(45.98717062,2.865049986);(71.99024382,4.133679094);(72.99806842,46.52999148) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.02599842,3.226837848);(43.97152142,13.5224213);(44.97934602,13.88190612);(45.98717062,2.865049986);(71.99024382,4.133679094);(72.99806842,46.52999148) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.02599842,3.226837848);(43.97152142,13.5224213);(44.97934602,13.88190612);(45.98717062,2.865049986);(71.99024382,4.133679094);(72.99806842,46.52999148) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (28.01872406,3.990873137);(46.9955461,1.798324321);(74.00644513,94.21080254) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (28.01872406,3.183952853);(46.9955461,3.072772198);(74.00644513,93.74327495) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (28.01872406,16.54737929);(46.9955461,10.4997499);(74.00644513,72.9528708) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (26.003074,2.326374727);(44.97989603,10.91391406);(71.99079506,86.75971121) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (26.003074,2.323906469);(44.97989603,11.57693961);(71.99079506,86.09915392) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,5.271632667);(44.97989603,21.71333262);(71.99079506,73.01503471) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (74.0059,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (74.0059,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (44.97935,23.79);(71.99025,26.92);(74.0059,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (71.99134,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (71.99134,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (71.99134,100.0) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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