3-Methylbenzothiazole-2-thione - CAS 2254-94-6
Catalog: |
BB017664 |
Product Name: |
3-Methylbenzothiazole-2-thione |
CAS: |
2254-94-6 |
Synonyms: |
3-methyl-1,3-benzothiazole-2-thione |
IUPAC Name: | 3-methyl-1,3-benzothiazole-2-thione |
Description: | 3-Methylbenzothiazole-2-thione (CAS# 2254-94-6) is a useful research chemical compound. |
Molecular Weight: | 181.28 |
Molecular Formula: | C8H7NS2 |
Canonical SMILES: | CN1C2=CC=CC=C2SC1=S |
InChI: | InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3 |
InChI Key: | IRNRNPNZAKHEAW-UHFFFAOYSA-N |
Boiling Point: | 300.6 °C at 760 mmHg |
Purity: | 98+ % |
Density: | 1.39 g/cm3 |
Appearance: | White to yellow to gray to beige powder, crystals or crystalline powder |
MDL: | MFCD00005817 |
LogP: | 2.96930 |
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 |
JP-2020201335-A | Liquid crystal alignment agent, liquid crystal alignment film, and liquid crystal display element | 20190607 |
KR-20200004689-A | Preparation method of thiol compound | 20180704 |
JP-2018154690-A | Novel episulfide compound having a hydroxyl group and method for producing the same | 20170316 |
JP-6826756-B2 | A novel episulfide compound having a hydroxyl group and a method for producing the same | 20170316 |
CN-110546560-A | Liquid crystal aligning agent, liquid crystal alignment film, and liquid crystal display element | 20170227 |
PMID | Publication Date | Title | Journal |
16271004 | 20051114 | Synthesis, structural characterization, and computational studies of novel diiodine adducts with the heterocyclic thioamides N-methylbenzothiazole-2-thione and benzimidazole-2-thione: implications with the mechanism of action of antithyroid drugs | Inorganic chemistry |
Complexity: | 181 |
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: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.00199157 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 60.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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Oxazole/Thiazole
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