1-Isothiocyanato-8-(methylthio)octane

Base Information

Chemical Name:1-Isothiocyanato-8-(methylthio)octane
CAS No.:4430-41-5
Molecular Formula:C₁₀H₁₉NS₂
Molecular Weight:217.4
Hs Code.:2930909090
UNII:YBD9CH2886
DSSTox Substance ID:DTXSID701285878
Nikkaji Number:J385.658E
Wikidata:Q104933904
Metabolomics Workbench ID:48203
Mol file:4430-41-5.mol

Synonyms:4430-41-5;1-Isothiocyanato-8-(methylthio)octane;Jirsutin;8-methylthiooctyl isothiocyanate;1-Isothiocyanato-8-(methylsulfenyl)-octane;(8-Isothiocyanatooctyl)(methyl)sulfane;1-isothiocyanato-8-methylsulfanyloctane;1-isothiocyanato-8-(methylsulfanyl)octane;Octane, 1-isothiocyanato-8-(methylthio)-;Isothiocyanic acid, 8-(methylthio)octyl ester;SCHEMBL3115548;YBD9CH2886;8-(methylthio)octylisothiocyanate;BFBMDZOSZQDEKW-UHFFFAOYSA-N;CHEBI:136947;8-(Methylthio)octyl isothiocyanate;DTXSID701285878;8-(methylsulfanyl)octylisothiocyanate

Suppliers and Price of 1-Isothiocyanato-8-(methylthio)octane

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
1-Isothiocyanato-8-(methylsulfenyl)-octane
100mg
$ 560.00

American Custom Chemicals Corporation
1-ISOTHIOCYANATO-8-(METHYLSULFENYL)-OCTANE 98.00%
0.5G
$ 1375.00

Total 6 raw suppliers

Chemical Property of 1-Isothiocyanato-8-(methylthio)octane

Chemical Property:

PSA：69.75000
LogP:3.79280
XLogP3:4.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:9
Exact Mass:217.09589196
Heavy Atom Count:13
Complexity:142

Purity/Quality:

95% ^*data from raw suppliers

1-Isothiocyanato-8-(methylsulfenyl)-octane ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CSCCCCCCCCN=C=S
Uses 1-Isothiocyanato-8-(methylsulfenyl)-octane is a synthetic analogue of Erucin.

Technology Process of 1-Isothiocyanato-8-(methylthio)octane

There total 7 articles about 1-Isothiocyanato-8-(methylthio)octane 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: 89.0%

: 75-15-0,12122-00-8
carbon disulfide

: 98958-45-3
8-methylthiooctylamine

: 4430-41-5
8-methylthiooctyl isothiocyanate

Guidance literature:: With dicyclohexyl-carbodiimide; In tetrahydrofuran; diethyl ether;

Reference yield:

: 59501-76-7
2-<8-(methylthio)octyl>-1H-isoindol-1,3(2H)-dione

: 4430-41-5
8-methylthiooctyl isothiocyanate

Guidance literature:: Multi-step reaction with 2 steps

1: 69 percent / NH₂NH₂*H₂O / ethanol

2: 89 percent / dicyclohexylcarbodiimide / diethyl ether; tetrahydrofuran

With hydrazine hydrate; dicyclohexyl-carbodiimide; In tetrahydrofuran; diethyl ether; ethanol;

Reference yield:

: 629-41-4
1,8-Octanediol

: 4430-41-5
8-methylthiooctyl isothiocyanate

Guidance literature:: Multi-step reaction with 5 steps

1: 42percent HBr

2: methanol

3: 86 percent / diethyl azodicarboxylate, triphenylphosphine / tetrahydrofuran

4: 69 percent / NH₂NH₂*H₂O / ethanol

5: 89 percent / dicyclohexylcarbodiimide / diethyl ether; tetrahydrofuran

With hydrogen bromide; hydrazine hydrate; dicyclohexyl-carbodiimide; triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; methanol; diethyl ether; ethanol;