Methyl thiocyanate
PubChem CID: 11168
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| Compound Synonyms | METHYL THIOCYANATE, 556-64-9, Methyl sulfocyanate, Methylrhodanid, thiocyanatomethane, Thiocyanic acid, methyl ester, Methyl rhodanate, Methylthiokyanat, Methane, thiocyanato-, CH3SCN, Thiocyanic Acid Methyl Ester, Methylthiokyanat [Czech], MeSCN, Methylrhodanid [German], (methylsulfanyl)carbonitrile, HSDB 5691, NSC 9368, EINECS 209-134-6, UNII-55I23VY6IE, BRN 1098357, 55I23VY6IE, AI3-16178, METHYL THIOCYANIDE, NSC-9368, METHYL THIOCYANATE [MI], DTXSID5060304, CHEBI:61112, METHYL THIOCYANATE [HSDB], 4-03-00-00327 (Beilstein Handbook Reference), THIOCYANIC ACID,METHYL ESTER, METHYLRHODANID (GERMAN), methylthiocyanate, Methyl Rhodanide, methylthiocyanide, Methyl sulphocyanate, cyanomethyl thioether, Methane, thiocyanato, Methyl rhodanic acid, MFCD00001830, Methyl thiocyanic acid, Methyl sulfocyanic acid, Methyl sulphocyanic acid, Methyl thiocyanate, 97%, WLN: NCS1, DTXCID2041915, NSC9368, CS-M0697, AKOS009158012, NS00022371, T0201, EN300-43044, Q5928515, Methyl Sulfocyanate, Methyl Thiocyanate, NSC 9368, Thiocyanic Acid Methyl Ester, 209-134-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSC#N |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Thiocyanates |
| Description | Methyl thiocyanate, also known as ch3scn or mescn, is a member of the class of compounds known as thiocyanates. Thiocyanates are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Methyl thiocyanate is a sulfur tasting compound found in papaya, which makes methyl thiocyanate a potential biomarker for the consumption of this food product. Methyl thiocyanate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Methyl thiocyanate is an organic compound with the formula CH3SCN. It is a colourless liquid with an onion-like odor. It is produced by the methylation of thiocyanate salts. The compound is a precursor to the more useful isomer methyl isothiocyanate (CH3NCS) . Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered (L97) (T3DB). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 41.2 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl thiocyanate |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C2H3NS |
| Inchi Key | VYHVQEYOFIYNJP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | CH3SCN, Methane, thiocyanato-, Methyl rhodanate, Methyl sulfocyanate, Methyl thiocyanate, Methyl thiocyanide, Methylrhodanid, Methylrhodanid (german), Methylthiokyanat, Thiocyanic acid, methyl ester, Thiocyanic acid,methyl ester, methyl thiocyanate, methyl-thiocyanate |
| Esol Class | Very soluble |
| Functional Groups | CSC#N |
| Compound Name | Methyl thiocyanate |
| Exact Mass | 72.9986 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 72.9986 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 73.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C2H3NS/c1-4-2-3/h1H3 |
| Smiles | CSC#N |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700377