Methyl isothiocyanate
PubChem CID: 11167
Connections displayed (default: 10).
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| Compound Synonyms | METHYL ISOTHIOCYANATE, 556-61-6, Isothiocyanatomethane, Methane, isothiocyanato-, Trapex, Mitc, methylisothiocyanate, Methyl mustard, MeNCS, Trapexide, Vortex, Morton EP-161E, Methylsenfoel, Vorlex (Nor-Am), Trapex-40, Isothiocyanic acid, methyl ester, (Methylimino)(thioxo)methane, Methylisothiokyanat, Methylisothiocyanaat, Methyl-isothiocyanat, Biomet 33, methylimino(sulfanylidene)methane, Tropex, Caswell No. 573, Isotiocianato di metile, Methylsenfoel [German], Isothiocyanate de methyle, Methylisothiocyanat, Metile isotiocianato, Vorlex 201 (Nor-Am), Methylisothiokyanat [Czech], Methyl thioisocyanate, WN 12, methane isothiocyanate, Methylisothiocyanaat [Dutch], Methylisothiocyanat [Denmark], Methyl-isothiocyanat [German], Isotiocianato de metilo, methylimino-sulfanylidenemethane, Metile isotiocianato [Italian], CH3NCS, HSDB 6396, Methyl isothiocyanate [BSI:ISO], Methylisothiocyanaat [Netherlands], UNII-RWE2M5YDW1, Isotiocianato de metilo [Spanish], Isotiocianato di metile [Italian], RWE2M5YDW1, Isothiocyanate de methyle [French], EINECS 209-132-5, Degussa methyl isothiocyanate, UN2477, EPA Pesticide Chemical Code 068103, Isothiocyanate de methyle [ISO-French], isothiocyanato-methane, DTXSID2027204, CHEBI:78337, AI3-28257, (methylimino)thioxo-Methane, methane, (methylimino)thioxo-, DTXCID707204, FEMA NO. 4426, EP-161E, EC 209-132-5, METHYL ISOTHIOCYANATE [MI], METHYL ISOTHIOCYANATE [ISO], METHYL ISOTHIOCYANATE [FHFI], METHYL ISOTHIOCYANATE [HSDB], UN 2477, Methylsenfoel (German), Methylisothiokyanat (Czech), Methyl isothiocyanate, 97%, Methylisothiocyanat (Denmark), Methyl-isothiocyanat (German), Metile isotiocianato (Italian), Isotiocianato de metilo (Spanish), Isotiocianato di metile (Italian), Methylisothiocyanaat (Netherlands), Isothiocyanic Acid Methyl Ester, Isothiocyanate de methyle (French), Isothiocyanate de methyle (ISO-French), CAS-556-61-6, imazalil TP2, methylisothiocynate, Trapex40, Vorlex (NorAm), Methyl-isothiocyanate, Caswell No 573, methyl isothio-cyanate, Morton EP161E, Methane, isothiocyanato, MIT (PESTICIDE), Methyl isothiocyanic acid, Vorlex 201 (NorAm), Isothiocyanatomethane, 9CI, Pesticide Code 068103, METHYL ISOTHIOCYANIDE, (methylimino)(thioxo)-methane, CHEMBL396000, (Methylimino)(thioxo)methane #, Tox21_201548, Tox21_300912, BBL011120, STK802388, AKOS000119315, USEPA/OPP Pesticide Code: 068103, NCGC00090735-01, NCGC00090735-02, NCGC00090735-03, NCGC00090735-04, NCGC00090735-05, NCGC00254816-01, NCGC00259097-01, DB-052769, I0189, Methyl isothiocyanate [UN2477] [Poison], NS00008024, EN300-19011, C18587, P20003, A830741, Q908840, Methyl isothiocyanate, PESTANAL(R), analytical standard, 209-132-5 |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 4.0 |
| Description | Isolated from mustard oil, present as glucoside (Methyl glucosinolate <ht>LBB66-Y</ht>). Methyl isothiocyanate is found in horseradish. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 44.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P03372, P10828, P10145, P04792 |
| Iupac Name | methylimino(sulfanylidene)methane |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Target Id | NPT94 |
| Xlogp | 0.9 |
| Superclass | Organosulfur compounds |
| Molecular Formula | C2H3NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGDSHSYDSCRFAB-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.232 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.297 |
| Synonyms | (methylimino)(thioxo)methane, (Methylimino)thioxo-methane, Biomet 33, Isothiocyanato-methane, Isothiocyanatomethane, Isothiocyanatomethane, 9CI, Isothiocyanic acid, methyl ester, Mencs, Methane isothiocyanate, Methane, (methylimino)thioxo-, Methane, isothiocyanato-, Methyl isothiocyanate, Methyl mustard, Methyl mustard oil, Methyl thioisocyanate, Methylimino-sulfanylidenemethane, MIC, MIT, MITC, Morton EP-161E, MTC, Trapex, Trapex-40, Trapexide, Tropex, Vorlex, Vortex, Methyl isothiocyanic acid, Methylisothiocyanate, (methylimino)(thioxo)Methane, (methylimino)thioxo-Methane, isothiocyanato-Methane, Isothiocyanatomethane, 9ci, methylimino-Sulfanylidenemethane, Morton ep-161E |
| Substituent Name | Isothiocyanate, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Hydrocarbon derivative, Organonitrogen compound, Imine, Aliphatic acyclic compound |
| Compound Name | Methyl isothiocyanate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 72.9986 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 72.9986 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 73.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.8855439999999999 |
| Inchi | InChI=1S/C2H3NS/c1-3-2-4/h1H3 |
| Smiles | CN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isothiocyanates |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all