2(3H)-Benzothiazolethione, 3-methyl-

Base Information

• Chemical Name: 2(3H)-Benzothiazolethione, 3-methyl-
• CAS No.: 2254-94-6
• Molecular Formula: C8H7 N S2
• Molecular Weight: 181.282
• Hs Code.: 29341000
• European Community (EC) Number: 218-852-9
• NSC Number: 66551
• DSSTox Substance ID: DTXSID1073288
• Nikkaji Number: J76.717D
• Wikidata: Q82001656
• Mol file: 2254-94-6.mol

Synonyms:2254-94-6;N-Methylbenzothiazole-2-thione;3-Methylbenzo[d]thiazole-2(3H)-thione;3-Methylbenzothiazole-2-thione;2(3H)-Benzothiazolethione, 3-methyl-;3-methyl-1,3-benzothiazole-2-thione;N-Methylbenzothiazoline-2-thione;2-Benzothiazolinethione, 3-methyl-;3-Methylbenzothiazoline-2-thione;3-Methylbenzothiazole-2(3H)-thione;EINECS 218-852-9;3-Methyl-3H-benzothiazole-2-thione;3-Methylbenzo[d]thiazoline-2-thione;3-Methyl-1,3-benzothiazoline-2-thione;2(3H)-Benzothiazolethione, methyl-;NSC66551;SCHEMBL230331;DTXSID1073288;CHEBI:194992;HMS1666K14;3-Methyl-2(3H)-benzothiazolethione;MFCD00005817;NSC 66551;NSC-66551;STK367551;3-Methylbenzothiazole-2-thione, 99%;AKOS003002255;LS-40841;3-Methyl-1,3-benzothiazole-2(3H)-thione;CS-0359910;FT-0616130;3-Methyl-1,3-benzothiazole-2(3H)-thione #;3-methyl-2,3-dihydro-1,3-benzothiazole-2-thione;A878508;J-014759

Chemical Property of 2(3H)-Benzothiazolethione, 3-methyl-

Chemical Property:

• Vapor Pressure: 0.00111mmHg at 25°C
• Melting Point: 88-91 °C(lit.)
• Refractive Index: 1.5700 (estimate)
• Boiling Point: 300.6°Cat760mmHg
• PKA: -2.45±0.20(Predicted)
• Flash Point: 135.6°C
• PSA: 65.26000
• Density: 1.39g/cm³
• LogP: 2.96930
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 181.00199157
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Methylbenzothiazole-2-thione 99% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2SC1=S
• Uses: Converts epoxides to episulfides.

Technology Process of 2(3H)-Benzothiazolethione, 3-methyl-

There total 45 articles about 2(3H)-Benzothiazolethione, 3-methyl- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

carbon disulfide (75-15-0,12122-00-8) + N-methyl-2-iodoaniline (57056-93-6) → 3-methylbenzothiazole-2-thione (2254-94-6)

Guidance literature:

With tetramethylammonium bromide; caesium carbonate; In dimethyl sulfoxide; at 100 ℃; for 8h; Inert atmosphere;

DOI:10.1080/17415993.2020.1803321

Reference yield: 93.0%

N-methyl-2-iodoaniline (57056-93-6) + [(p-methylphenyl)sulfonylmethyl]isonitrile (38622-91-2,36635-61-7) → 3-methylbenzothiazole-2-thione (2254-94-6)

Guidance literature:

With potassium sulfide; N,N,N,N,-tetramethylethylenediamine; copper(l) chloride; In 1-methyl-pyrrolidin-2-one; at 120 ℃; Solvent; Sealed tube; Schlenk technique; Inert atmosphere;

DOI:10.1021/ol503186w

Reference yield: 92.0%

N-methyl-2-iodoaniline (57056-93-6) + dimethyl sulfoxide (67-68-5,8070-53-9) → 3-methylbenzothiazole-2-thione (2254-94-6)

Guidance literature:

With potassium sulfide; at 140 ℃; for 12h; Sealed tube; Schlenk technique; Inert atmosphere;

DOI:10.1039/c8gc00477c

upstream raw materials:

3-methyl-2,3-dihydrobenzo[d]thiazole

methanol

2-thioxo-3H-1,3-benzothiazole

1-bromocyclohexane

Downstream raw materials:

2-(ethylthio)benzothiazole

3-methyl-2,2-diphenyl-2,3-dihydro-benzothiazole

2,2'-bis-(4-chloro-phenyl)-3,3'-dimethyl-2,3,2',3'-tetrahydro-[2,2']bi[benzothiazolyl]

2,2-bis-(4-chloro-phenyl)-3-methyl-2,3-dihydro-benzothiazole

Refernces

• 1、 Davies,Sexton. "-". . p. 304,307. Retrieved 1942.
• 2、 Srivastava, Nitin,Kishore, Ram. "Cleaner and greener synthesis of 3H-benzothiazole-2-thione and its derivatives". . p. 29 - 39. Retrieved 2020/08/14.