4-Quinolinethiol, 2-methyl-
PubChem CID: 940263
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| Compound Synonyms | 2-methylquinoline-4-thiol, 4-Mercapto-2-methylquinoline, 90945-94-1, 4-Quinolinethiol, 2-methyl-, 2-Methyl-quinoline-4-thiol, 2-methyl-1H-quinoline-4-thione, 2-Methyl-4-quinolinethiol, 4-Tio-2-metilchinolina [Italian], 4-Tio-2-metilchinolina, BRN 0118321, 2-Methylquinoline-4(1h)-thione, DTXSID80238329, 2-21-00-00063 (Beilstein Handbook Reference), MLS000768611, SCHEMBL945934, CHEMBL1306515, DTXCID50160820, HMS2780I04, BBL029187, STK698482, AKOS002683263, AKOS002696640, NCGC00246486-01, SMR000431924, VS-09142, DB-081611, CS-0280769, EN300-1262171, 997-503-9 |
|---|---|
| Topological Polar Surface Area | 44.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FQKLIBNGRKRDCL-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Synonyms | &alpha, -methylquinoline, 2-Methyl-4-quinolinethiol, 2-Methyl-quinoline-4-thiol, 2-Methylchinolin, 2-Methylquinoline, 4-Mercapto-2-methylquinoline, 4-Quinolinethiol, 2-methyl-, 4-Tio-2-metilchinolina, Chinaldine, Khinaldin, Quinaldine, Quinoline, 2-methyl- |
| Heavy Atom Count | 12.0 |
| Compound Name | 4-Quinolinethiol, 2-methyl- |
| Description | 2-methylquinoline is a member of the class of compounds known as hydroquinolines. Hydroquinolines are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. 2-methylquinoline is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-methylquinoline can be found in tea, which makes 2-methylquinoline a potential biomarker for the consumption of this food product. Quinaldine or 2-methylquinoline is an organic compound with the formula CH3C9H6N. It is one of the methyl derivative of a heterocyclic compound quinoline. It is bioactive and is used in the preparation of various dyes. It is a colorless oil but commercial samples can be colored . |
| Exact Mass | 175.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.046 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 175.25 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1H-quinoline-4-thione |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H9NS/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12) |
| Smiles | CC1=CC(=S)C2=CC=CC=C2N1 |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H9NS |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all