2-(Methylthio)benzothiazole - CAS 615-22-5
Catalog: |
BB031160 |
Product Name: |
2-(Methylthio)benzothiazole |
CAS: |
615-22-5 |
Synonyms: |
2-methylsulfanyl-1,3-benzothiazole |
IUPAC Name: | 2-methylsulfanyl-1,3-benzothiazole |
Description: | 2-(Methylthio)Benzothiazole could be useful for removing pollutants in drinking water. |
Molecular Weight: | 181.28 |
Molecular Formula: | C8H7NS2 |
Canonical SMILES: | CSC1=NC2=CC=CC=C2S1 |
InChI: | InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 |
InChI Key: | UTBVIMLZIRIFFR-UHFFFAOYSA-N |
Boiling Point: | 302 °C at 760 mmHg |
Melting Point: | 47-49 °C |
Purity: | 95 % |
Density: | 1.31 g/cm3 |
Appearance: | Colorless to light yellow crystalline powder |
Storage: | Store in a cool, dry, well-ventilated area away from incompatible substances. Water free area. Keep away from acids. |
LogP: | 3.01820 |
Vapor Pressure: | 0.00026 [mmHg] |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112986416-A | Multi-component large-flux detection method for plastic additive in atmospheric particulates | 20210203 |
CN-112608257-A | Synthesis method of sulfoxide compound | 20201224 |
CN-111995621-A | Benzoindole derivative for G-quadruplex RNA fluorescent probe and preparation method and application thereof | 20200826 |
CN-112043697-A | Application of benzothiazole compound as quorum sensing inhibitor in treatment of bacterial diseases | 20200805 |
CN-111892588-A | Indole-benzothiazole derivative and preparation method and application thereof | 20200713 |
PMID | Publication Date | Title | Journal |
25953703 | 20150801 | In Vitro, Ex Vivo, and In Vivo Determination of Thyroid Hormone Modulating Activity of Benzothiazoles | Toxicological sciences : an official journal of the Society of Toxicology |
22286078 | 20120301 | Simultaneous determination of benzotriazole and benzothiazole derivatives in aqueous matrices by mixed-mode solid-phase extraction followed by liquid chromatography-tandem mass spectrometry | Analytical and bioanalytical chemistry |
21590714 | 20110801 | Identification of benzothiazole derivatives and polycyclic aromatic hydrocarbons as aryl hydrocarbon receptor agonists present in tire extracts | Environmental toxicology and chemistry |
20692014 | 20100901 | Biotransformation of benzothiazole derivatives by the Pseudomonas putida strain HKT554 | Chemosphere |
20057105 | 20100101 | Occurrence and fate of benzothiazoles and benzotriazoles in constructed wetlands | Water science and technology : a journal of the International Association on Water Pollution Research |
Complexity: | 140 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.00199157 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.00199157 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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Related Functional Groups
Benzoxazole/Benzothiazole
Oxazole/Thiazole
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