2-Isopropyl-3-methylthiopyrazine
PubChem CID: 106216
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| Compound Synonyms | 67952-59-4, 2-Isopropyl-3-(methylthio)pyrazine, 2-Isopropyl-3-methylthiopyrazine, 2-Methylthio-3-isopropylpyrazine, Pyrazine, 2-(1-methylethyl)-3-(methylthio)-, 2-methylsulfanyl-3-propan-2-ylpyrazine, 2-(1-Methylethyl)-3-(methylthio)pyrazine, EINECS 267-913-6, W9ZVH61E78, 2-(Methylthio)-3-isopropylpyrazine, UNII-W9ZVH61E78, DTXSID4070902, 3-Isopropyl-2-(methylthio)pyrazine, CHEMBL94724, SCHEMBL3506753, DTXCID0045331, GS2589, 2-isopropyl-3-(methyl thio) pyrazine, AKOS006271767, Pyrazine, 2-methylthio-3-(1-methylethyl), DB-055086, NS00022661, F18029, Q27895104 |
|---|---|
| Topological Polar Surface Area | 51.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | 2-methylthio-3-isopropylpyrazine is a member of the class of compounds known as aryl thioethers. Aryl thioethers are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-methylthio-3-isopropylpyrazine is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-methylthio-3-isopropylpyrazine can be found in fenugreek, which makes 2-methylthio-3-isopropylpyrazine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylsulfanyl-3-propan-2-ylpyrazine |
| Nih Violation | False |
| Class | Thioethers |
| Xlogp | 2.6 |
| Superclass | Organosulfur compounds |
| Is Pains | False |
| Subclass | Aryl thioethers |
| Molecular Formula | C8H12N2S |
| Inchi Key | MUSIVZZZFRJWGI-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-Isopropyl-3-methylthiopyrazine |
| Kingdom | Organic compounds |
| Exact Mass | 168.072 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 168.072 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C8H12N2S/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 |
| Smiles | CC(C)C1=NC=CN=C1SC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aryl thioethers |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all