2-(Methylthio)benzothiazole
PubChem CID: 11989
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| Compound Synonyms | 2-(Methylthio)benzothiazole, 615-22-5, 2-Methylmercaptobenzothiazole, 2-(Methylthio)benzo[d]thiazole, 2-METHYLTHIOBENZOTHIAZOLE, 2-(Methylmercapto)benzothiazole, 2-methylsulfanyl-1,3-benzothiazole, Benzothiazole, 2-(methylthio)-, Methylcaptax, MTBT, 2-(Methylsulfanyl)-1,3-benzothiazole, 2-methylthio-1,3-benzothiazole, 2-(methylthio)-1,3-benzothiazole, CHEBI:1217, NSC 5352, NSC-5352, (Methylthio)Benzothiazole, EINECS 210-417-1, MFCD00005784, NSC 41046, NSC-41046, 2748L341KY, AI3-51102, 64036-43-7, DTXSID70274236, 2-Methyl mercaptobenzothiazole, USAF EK-4008, Benzothiazole, mercapto-2-methyl-, Benzothiazole, (methylthio)-, UNII-2748L341KY, 2-MeSBTH, 2-methylthio-benzothiazole, Epitope ID:138945, 2-methylmercaptobenzthiazole, 2-(Methylthio)benzothiozole, Benzothiazole, 2(methylthio), 2-methylsulfanyl-benzothiazole, 31621-01-9, MLS000541593, 2(Methylmercapto)benzothiazole, SCHEMBL316415, IFLab1_004499, CHEMBL1303065, DTXCID6020355, DTXSID30274237, NSC5352, HMS2267P24, 2-(Methylthio)benzothiazole, 97%, NSC41046, 2-Mercaptobenzothiazole Methyl Ether, AKOS002235202, CS-W023165, MS-1432, IDI1_010254, NCGC00246570-01, 2-(Methylsulfanyl)-1,3-benzothiazole #, AC-19507, SMR000112274, SY037966, DB-028160, M0439, NS00007832, EN300-111974, W11130, Q15999703, 2-Methylmercaptobenzothiazole, Benzothiazole, 2-(methylthio)-, 2-(Methylsulfanyl)-1,3-benzothiazole, , 210-417-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Phenazine alkaloids |
| Deep Smiles | CScnccs5)cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzothiazoles |
| Description | 2-(methylthio)benzothiazole, also known as mtbt, is a member of the class of compounds known as benzothiazoles. Benzothiazoles are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-(methylthio)benzothiazole is practically insoluble (in water) and a moderately basic compound (based on its pKa). 2-(methylthio)benzothiazole can be found in guava, which makes 2-(methylthio)benzothiazole a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2SCNC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylsulfanyl-1,3-benzothiazole |
| Class | Benzothiazoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NS2 |
| Scaffold Graph Node Bond Level | c1ccc2scnc2c1 |
| Inchi Key | UTBVIMLZIRIFFR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-(Methylmercapto)benzothiazole, 2-(Methylsulfanyl)-1,3-benzothiazole, 2-(Methylthio)-1,3-benzothiazole, 2-(Methylthio)benzothiazole, 2-(Methylthio)benzothiozole, 2-Methyl mercaptobenzothiazole, 2-Methylmercaptobenzothiazole, Benzothiazole, 2-(methylthio)-, Benzothiazole, mercapto-2-methyl-, Benzothiazolethiol, 2-methyl-, MTBT, 2-Methylthiobenzothiazole, 2-Methylsulphanyl-1,3-benzothiazole, 2-methyl-thio-benzothiazole |
| Esol Class | Soluble |
| Functional Groups | cSC, cnc, csc |
| Compound Name | 2-(Methylthio)benzothiazole |
| Kingdom | Organic compounds |
| Exact Mass | 181.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 181.002 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 181.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 |
| Smiles | CSC1=NC2=CC=CC=C2S1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzothiazoles |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all