1H-Isoindole-1,3(2H)-dione, 2-[(1-acetyl-2-oxopropyl)thio]-

Base Information

• Chemical Name: 1H-Isoindole-1,3(2H)-dione, 2-[(1-acetyl-2-oxopropyl)thio]-
• CAS No.: 107552-89-6
• Molecular Formula: C13H11NO4S
• Molecular Weight: 277.29600
• DSSTox Substance ID: DTXSID50545138
• Nikkaji Number: J1.195.306I
• Wikidata: Q82422532
• Mol file: 107552-89-6.mol

Synonyms:107552-89-6;1H-Isoindole-1,3(2H)-dione, 2-[(1-acetyl-2-oxopropyl)thio]-;2-(2,4-dioxopentan-3-ylsulfanyl)isoindole-1,3-dione;DTXSID50545138;2-[(2,4-Dioxopentan-3-yl)sulfanyl]-1H-isoindole-1,3(2H)-dione

Chemical Property of 1H-Isoindole-1,3(2H)-dione, 2-[(1-acetyl-2-oxopropyl)thio]-

Chemical Property:

• PSA: 96.82000
• LogP: 1.41530
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 277.04087901
• Heavy Atom Count: 19
• Complexity: 410

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C(C(=O)C)SN1C(=O)C2=CC=CC=C2C1=O

Technology Process of 1H-Isoindole-1,3(2H)-dione, 2-[(1-acetyl-2-oxopropyl)thio]-

There total 1 articles about 1H-Isoindole-1,3(2H)-dione, 2-[(1-acetyl-2-oxopropyl)thio]- 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: 88.0%

phthalimidesulfenyl chloride (54974-07-1) + acetylacetone (123-54-6,81235-32-7) → 3-thiophthalimide-2,4-pentanedione (107552-89-6)

Guidance literature:

for 0.25h;

Reference yield: 86.0%

3-thiophthalimide-2,4-pentanedione (107552-89-6) + methyl 2,3,6-tri-O-benzyl-4-deoxy-α-L-threo-hex-4-enopyranoside (161016-86-0) → 1-{methyl (4S,5R)-2,3,6-tri-O-benzyl-4-deoxy-α-L-threo-hexopyranosid[4,5-b]-2-methyl-1,4-oxathiin-3-yl}ethanone (528861-64-5)

Guidance literature:

With pyridine; at 60 ℃; for 93h;

DOI:10.1016/S0008-6215(02)00431-7

Reference yield: 83.0%

3,4,6-tri-O-benzyl-D-glucal (55628-54-1) + 3-thiophthalimide-2,4-pentanedione (107552-89-6) → 1-O,2-S-(2-acetyl-1-methyl-1,2-ethenediyl)-3,4,6-tri-O-benzyl-2-thio-α-D-glucopyranose (152420-91-2)

Guidance literature:

With 2,6-dimethylpyridine; 3 Angstroem MS; Ambient temperature;

DOI:10.1021/jo981047u

upstream raw materials:

phthalimidesulfenyl chloride

acetylacetone

Downstream raw materials:

1-O,2-S-(2-acetyl-1-methyl-1,2-ethenediyl)-3,4,6-tri-O-benzyl-2-thio-α-D-glucopyranose

1-((4aR,6R,7S,8S,8aR)-7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalen-2-yl)-ethanone

1-O,2-S-(2-acetyl-1-methyl-1,2-ethenediyl)-3,4,6-tri-O-benzyl-2-thio-β-D-mannopyranose