2-Mercaptothiazole

Base Information

• Chemical Name: 2-Mercaptothiazole
• CAS No.: 5685-05-2
• Molecular Formula: C3H3NS2
• Molecular Weight: 117.196
• European Community (EC) Number: 423-680-4,611-429-3,617-322-8
• NSC Number: 41217,24294
• UNII: I103PUS4QR
• DSSTox Substance ID: DTXSID50205381
• Nikkaji Number: J149.728F
• Mol file: 5685-05-2.mol

Synonyms:N-acetyl thiazolidinethione;thiazolidinethione;thiazoline-2-thione

Chemical Property of 2-Mercaptothiazole

Chemical Property:

• Appearance/Colour: White crystal
• Vapor Pressure: 0.437mmHg at 25°C
• Melting Point: 79-80oC
• Refractive Index: 1.754
• Boiling Point: 194.7 °C at 760 mmHg
• PKA: 8.58±0.20(Predicted)
• Flash Point: 71.5 °C
• PSA: 79.93000
• Density: 1.47 g/cm³
• LogP: 1.43180
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.97069145
• Heavy Atom Count: 6
• Complexity: 97

Purity/Quality:

≥99.0% ^*data from raw suppliers

1,3-THIAZOLE-2(3H)-THIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:
• Hazard Codes: R20/22:
• Statements: R20/22:
• Safety Statements: S22;S36/37:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CSC(=S)N1

Technology Process of 2-Mercaptothiazole

There total 9 articles about 2-Mercaptothiazole 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: 93.0%

2-chloroethanal (107-20-0) + ammonium dithiocarbamate (513-74-6) → 2-mercaptothiazole (5685-05-2)

Guidance literature:

In water; at 5 - 20 ℃; for 2h;

Reference yield: 84.0%

2-bromo-1,3-thiazole (3034-53-5,215777-74-5) → 2-mercaptothiazole (5685-05-2)

Guidance literature:

With thiourea; In ethanol; at 80 ℃; for 4h;

Reference yield:

2-chloroethanal (107-20-0) + ammonium dithiocarbamate (513-74-6) → 2-mercaptothiazole (5685-05-2)

Guidance literature:

With water;

DOI:10.1021/ja01184a045

upstream raw materials:

2-chloroethanal

ammonium dithiocarbamate

bromoacetaldehyde

ethanol

Downstream raw materials:

2-(4-nitrophenylsulfanyl)thiazole

thiazole-2-sulfonamide

(4S,5S)-3-(tert-butoxycarbonyl)-4-(cyclohexylmethyl)-2,2-dimethyl-5-<2-(2-thiazolylthio)ethyl>oxazolidine

1-[4-Nitro-3-(thiazol-2-ylsulfanyl)-phenyl]-ethanone

Refernces

• 1、 Zhou, Tao-Shun,He, Lu-Lu,He, Jing,Yang, Zhi-Kun,Zhou, Zhen-Yi,Du, Ao-Qi,Yu, Jin-Biao,Li, Ya-Sheng,Wang, Si-Jia,Wei, Bin,Cui, Zi-Ning,Wang, Hong. "Discovery of a series of 5-phenyl-2-furan derivatives containing 1,3-thiazole moiety as potent Escherichia coli β-glucuronidase inhibitors". . . Retrieved 2021/09/13.
• 2、 -. "5 - Hydroxy indoles containing heterocyclic ring derivative and its use". Paragraph 0190. . Retrieved 2018/05/03.