1-Isothiocyanato-9-(methylsulfenyl)-nonane

Base Information

• Chemical Name: 1-Isothiocyanato-9-(methylsulfenyl)-nonane
• CAS No.: 4430-40-4
• Molecular Formula: C₁₁H₂₁NS₂
• Molecular Weight: 231.426
• DSSTox Substance ID: DTXSID001285558
• Mol file: 4430-40-4.mol

Synonyms:1-Isothiocyanato-9-(methylsulfenyl)-nonane;4430-40-4;1-isothiocyanato-9-methylsulfanylnonane;1-ISOTHIOCYANATO-9-(METHYLSULFANYL)NONANE;SCHEMBL3123984;DTXSID001285558;(9-isothiocyanatononyl)(methyl)sulfane;1-Isothiocyanato-9-(methylthio)nonane;1-Isothiocyanato-9-(methylsulfenyl)nonane

Chemical Property of 1-Isothiocyanato-9-(methylsulfenyl)-nonane

Chemical Property:

• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 231.11154202
• Heavy Atom Count: 14
• Complexity: 153

Purity/Quality:

1-Isothiocyanato-9-methylsulfanylnonane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CSCCCCCCCCCN=C=S
• Uses: 1-Isothiocyanato-9-methylsulfanylnonane is a synthetic analogue of erucin.

Technology Process of 1-Isothiocyanato-9-(methylsulfenyl)-nonane

There total 5 articles about 1-Isothiocyanato-9-(methylsulfenyl)-nonane 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:

(9-chloro-nonyl)-methyl sulfide (99862-86-9) → 9-methylthiononyl isothiocyanate (4430-40-4)

Guidance literature:

Multi-step reaction with 3 steps

1: dimethylformamide

2: ethanol; hydrazine hydrate

3: chloroform; aqueous sodium hydrogencarbonate

With ethanol; chloroform; sodium hydrogencarbonate; hydrazine hydrate; N,N-dimethyl-formamide;

Reference yield:

9-chloro-1-nonanol (51308-99-7) → 9-methylthiononyl isothiocyanate (4430-40-4)

Guidance literature:

Multi-step reaction with 5 steps

2: thionyl chloride

3: dimethylformamide

4: ethanol; hydrazine hydrate

5: chloroform; aqueous sodium hydrogencarbonate

With thionyl chloride; ethanol; chloroform; sodium hydrogencarbonate; hydrazine hydrate; N,N-dimethyl-formamide;

Reference yield:

9-methylsulfanyl-nonan-1-ol (99868-01-6) → 9-methylthiononyl isothiocyanate (4430-40-4)

Guidance literature:

Multi-step reaction with 4 steps

1: thionyl chloride

2: dimethylformamide

3: ethanol; hydrazine hydrate

4: chloroform; aqueous sodium hydrogencarbonate

With thionyl chloride; ethanol; chloroform; sodium hydrogencarbonate; hydrazine hydrate; N,N-dimethyl-formamide;

upstream raw materials:

thiophosgene

9-methylsulfanyl-nonylamine

(9-chloro-nonyl)-methyl sulfide

9-chloro-1-nonanol