Benzo[c]thiophene, octahydro-, cis-

Base Information

• Chemical Name: Benzo[c]thiophene, octahydro-, cis-
• CAS No.: 54053-76-8
• Molecular Formula: C8H14S
• Molecular Weight: 142.26200
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70504060
• Nikkaji Number: J110.629E
• Mol file: 54053-76-8.mol

Synonyms:Benzo[c]thiophene, octahydro-, cis-;54053-76-8;SCHEMBL14604846;DTXSID70504060;SJXUGVWKLLOJDR-OCAPTIKFSA-N;Octahydro-2-benzothiophene, (Z)-;(3aR,7aS)-Octahydro-2-benzothiophene

Chemical Property of Benzo[c]thiophene, octahydro-, cis-

Chemical Property:

• Melting Point: 4.28 °C
• PSA: 25.30000
• LogP: 2.53960
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 142.08162162
• Heavy Atom Count: 9
• Complexity: 88.7

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2CSCC2C1
• Isomeric SMILES: C1CC[C@H]2CSC[C@H]2C1

Technology Process of Benzo[c]thiophene, octahydro-, cis-

There total 17 articles about Benzo[c]thiophene, octahydro-, cis- 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: 80.0%

→ cis-3-thiabicyclo<3.4.0>nonane (54053-76-8)

Guidance literature:

With sodium sulfide; In ethanol; water; for 2h; Heating;

Reference yield:

1,7-Octadiene (3710-30-3) → cis-3-thiabicyclo<3.4.0>nonane (54053-76-8) + trans-2-thiahydrindane (7493-02-9,17739-77-4,38802-19-6,51153-54-9,54053-76-8)

Guidance literature:

With disulfur dichloride; n-butyllithium; zirconocene dichloride; Yield given. Multistep reaction; 1.) THF, hexane, r.t., 2 h;

DOI:10.1021/ja00198a073

Reference yield:

1,7-Octadiene (3710-30-3) → cis-3-thiabicyclo<3.4.0>nonane (54053-76-8) + trans-2-thiahydrindane (7493-02-9,17739-77-4,38802-19-6,51153-54-9,54053-76-8)

Guidance literature:

With disulfur dichloride; n-butyllithium; zirconocene dichloride; Yield given. Multistep reaction; 1.) THF, hexane, r.t., 2 h;

DOI:10.1021/ja00198a073

upstream raw materials:

(±)-1,2-bis(bromomethyl)cyclohexane

cis-cyclohexane-1,2-diyldimethyl ditosylate

1,7-Octadiene

cis-1,2-cyclohexanedimethanol

Downstream raw materials:

(3aR,7aS)-2-(2,5-Dihydroxy-phenyl)-octahydro-benzo[c]thiophenium; chloride