Ethyl isothiocyanate
PubChem CID: 10966
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| Compound Synonyms | Ethyl isothiocyanate, 542-85-8, Isothiocyanatoethane, Ethane, isothiocyanato-, ETHYLISOTHIOCYANATE, Isothiocyanic acid, ethyl ester, CCRIS 7323, EINECS 208-831-2, MFCD00004820, NSC 84212, NSC-84212, isothiocyanato-ethane, UNII-3284MJ2T8P, FEMA NO. 4420, CHEBI:85098, AI3-18428, 3284MJ2T8P, DTXSID2060258, ETHYL ISOTHIOCYANATE [MI], ETHYL ISOTHIOCYANATE [FHFI], Ethyl isothiocyanate, 97%, Isothiocyanic Acid, Ethyl Ester, Isothiocyanatoethane, 1-Isothiocyanatoethane, , ethylisothio-cyanate, Ethyl isothiocyanic acid, 1-Isothiocyanatoethane #, Isothiocyanate, ethyl ester, Isothiocyanic Acid Ethyl Ester, CHEMBL2251727, DTXCID6041632, BCP05940, NSC84212, STL194264, AKOS000119775, I0188, NS00022345, EN300-19657, D94745, Q27158332, F0001-1427, 208-831-2 |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | HBNYJWAFDZLWRS-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Synonyms | 1-Isothiocyanatoethane, Ethane, isothiocyanato-, Ethyl mustard oil, Isothiocyanatoethane, Isothiocyanic acid, ethyl ester |
| Heavy Atom Count | 5.0 |
| Compound Name | Ethyl isothiocyanate |
| Description | Ethyl isothiocyanate, also known as eitc or isothiocyanic acid, ethyl ester, is a member of the class of compounds known as isothiocyanates. Isothiocyanates are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Ethyl isothiocyanate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl isothiocyanate is a garlic, mustard, and pungent tasting compound found in horseradish, which makes ethyl isothiocyanate a potential biomarker for the consumption of this food product. |
| Exact Mass | 87.0143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 87.0143 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.9 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 87.15 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | isothiocyanatoethane |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3 |
| Smiles | CCN=C=S |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C3H5NS |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all