3H-spiro[1,3-benzothiazole-2,1'-cyclopentane]

Base Information

• Chemical Name: 3H-spiro[1,3-benzothiazole-2,1'-cyclopentane]
• CAS No.: 183-31-3
• Molecular Formula: C11H13NS
• Molecular Weight: 191.297
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID80495112
• Nikkaji Number: J3.465.847A
• Wikidata: Q82343054
• Mol file: 183-31-3.mol

Synonyms:183-31-3;3H-spiro[1,3-benzothiazole-2,1'-cyclopentane];3H-Spiro[benzo[d]thiazole-2,1'-cyclopentane];spiro[3H-1,3-benzothiazole-2,1'-cyclopentane];3H-Spiro[1,3-benzothiazole-2,1//'-cyclopentane];DTXSID80495112;MFCD01935547;AKOS005071842;BE-0710;CS-0328465;AS-871/43476418;J-512596;2,3-dihydrospiro([1,3]benzothiazole-2,1'-cyclopentane)

Chemical Property of 3H-spiro[1,3-benzothiazole-2,1'-cyclopentane]

Chemical Property:

• PSA: 37.33000
• LogP: 3.61250
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 191.07687059
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

98%min ^*data from raw suppliers

3H-Spiro[1,3-benzothiazole-2,1'-cyclopentane] >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2(C1)NC3=CC=CC=C3S2

Technology Process of 3H-spiro[1,3-benzothiazole-2,1'-cyclopentane]

There total 4 articles about 3H-spiro[1,3-benzothiazole-2,1'-cyclopentane] 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: 91.0%

cyclopentanone (120-92-3) + 2-amino-benzenethiol (137-07-5) → 2,3-dihydrospiro (183-31-3)

Guidance literature:

With aluminum oxide; In neat (no solvent); at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.3390/molecules22101601

Reference yield: 65.0%

N-acetyl-2,3-dihydrospiro (65576-77-4) → C15H17NO2S (80379-37-9) + 2,3-dihydrospiro (183-31-3)

Guidance literature:

With n-butyl magnesium bromide; In tetrahydrofuran; for 3h; Ambient temperature;

Reference yield: 6.0%

N-formyl-2,3-dihydrospiro → 1,2,3,3a,9,9a-hexahydrocyclopenta<1,4>benzothiazine (66234-07-9) + 2-butyl-benzothiazole (54798-95-7) + 2-cyclopent-1-enylbenzothiazole (66730-36-7) + 2,3-dihydrospiro (183-31-3)

Guidance literature:

In dimethyl sulfoxide; for 7h; Further byproducts given; Heating;

upstream raw materials:

cyclopentanone

2-amino-benzenethiol

N-acetyl-2,3-dihydrospiro

Downstream raw materials:

3-benzoyl-3H-spiro[benzothiazole-2,1'-cyclopentane]

2-Cyclopentylamino-benzenethiol

C₂₂H₂₈N₂S₂

2-(2-Phenyl-cyclopent-1-enyl)-benzothiazole