tert-Butyl 2-chloroethyl sulfide

Base Information

• Chemical Name: tert-Butyl 2-chloroethyl sulfide
• CAS No.: 4303-44-0
• Molecular Formula: C6H13ClS
• Molecular Weight: 152.688
• Hs Code.: 2930909090
• NSC Number: 62869
• DSSTox Substance ID: DTXSID50962861
• Nikkaji Number: J49.532H
• Wikidata: Q82944637
• Mol file: 4303-44-0.mol

Synonyms:4303-44-0;tert-Butyl 2-chloroethyl sulfide;Sulfide, tert-butyl 2-chloroethyl;2-chloroethyl tert-butyl sulfide;NSC 62869;BRN 1732621;Propane, 2-((2-chloroethyl)thio)-2-methyl-;Sulfide, t-butyl-2-chloroethyl;Propane, 2-[(2-chloroethyl)thio]-2-methyl-;SCHEMBL1148943;DTXSID50962861;WLN: G2SX1&1&1;NSC62869;NSC-62869;AKOS009480569;LS-147911;3-01-00-01592 (Beilstein Handbook Reference);2-[(2-CHLOROETHYL)SULFANYL]-2-METHYLPROPANE

Chemical Property of tert-Butyl 2-chloroethyl sulfide

Chemical Property:

• Vapor Pressure: 0.932mmHg at 25°C
• Melting Point: -49°C
• Boiling Point: 186°C at 760 mmHg
• Flash Point: 71.1°C
• PSA: 25.30000
• Density: 0.998g/cm³
• LogP: 2.61440
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 152.0426493
• Heavy Atom Count: 8
• Complexity: 56

Purity/Quality:

99% ^*data from raw suppliers

2-CHLOROETHYL ISOBUTYL SULFIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SCCCl

Technology Process of tert-Butyl 2-chloroethyl sulfide

There total 4 articles about tert-Butyl 2-chloroethyl sulfide 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%

2-tert-butylsulfanylethanol (5396-50-9) → 2-(2-chloro-ethylsulfanyl)-2-methyl-propane (4303-44-0)

Guidance literature:

With methanesulfonyl chloride; triethylamine; In dichloromethane; at 20 ℃; for 1h;

Reference yield:

2-tert-butylsulfanylethanol (5396-50-9) + methanesulfonyl chloride (124-63-0) → C7H16O3S2 (362707-25-3) + 2-(2-chloro-ethylsulfanyl)-2-methyl-propane (4303-44-0)

Guidance literature:

With triethylamine; In dichloromethane; for 1h;

Reference yield:

sodium tert-butyl thiolate (29364-29-2) + 2-chloro-ethanol (107-07-3) → 2-(2-chloro-ethylsulfanyl)-2-methyl-propane (4303-44-0)

Guidance literature:

Multistep reaction; (i) , (ii) SOCl₂;

DOI:10.1246/bcsj.52.841

upstream raw materials:

2-tert-butylsulfanylethanol

sodium tert-butyl thiolate

2-chloro-ethanol

methanesulfonyl chloride

Downstream raw materials:

C₁₃H₁₉NO₂S₂

ethene

sodium tert-butyl thiolate

C₁₃H₂₀ClNO₂S₂

Refernces

• 1、 -. "REV-ERB AGONISTS FOR THE TREATMENT OF TH17-MEDIATED INFLAMMATORY DISORDERS". Paragraph 001143; 001152-001153. . Retrieved 2022/01/05.
• 2、 -. "Beta-amino acid derivatives as inhibitors of matrix metalloproteases and TNF-alpha". Page/Page column 59. . Retrieved 2010/11/30.