1-Isothiocyanato-7-(methylthio)heptane

Base Information

• Chemical Name: 1-Isothiocyanato-7-(methylthio)heptane
• CAS No.: 4430-38-0
• Molecular Formula: C9H17NS2
• Molecular Weight: 203.373
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID101282521
• Nikkaji Number: J385.657G
• Wikidata: Q105150231
• Pharos Ligand ID: MN3PG65VNJJH
• Metabolomics Workbench ID: 48197
• ChEMBL ID: CHEMBL3593948
• Mol file: 4430-38-0.mol

Synonyms:1-Isothiocyanato-7-(methylthio)heptane;7-methylthioheptyl isothiocyanate;(7-Isothiocyanatoheptyl)(methyl)sulfane;Heptane, 1-isothiocyanato-7-(methylthio)-;CHEMBL3593948;4430-38-0;1-Isothiocyanato-7-(methylsulfenyl)-heptane;SCHEMBL5352877;CHEBI:180375;LDIRGNDMTOGVRB-UHFFFAOYSA-N;DTXSID101282521;7-(Methylthio)heptyl isothiocyanate;7-Methylsulfenylheptyl isothiocyanate;BDBM50104728;1-isothiocyanato-7-methylsulanylheptane;1-isothiocyanato-7-(methylsulfanyl)heptane;Isothiocyanic acid, 7-(methylthio)heptyl ester

Chemical Property of 1-Isothiocyanato-7-(methylthio)heptane

Chemical Property:

• PSA: 69.75000
• LogP: 3.40270
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 203.08024189
• Heavy Atom Count: 12
• Complexity: 131

Purity/Quality:

≥98% ^*data from raw suppliers

1-ISOTHIOCYANATO-7-(METHYLSULFENYL)-HEPTANE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSCCCCCCCN=C=S

Technology Process of 1-Isothiocyanato-7-(methylthio)heptane

There total 7 articles about 1-Isothiocyanato-7-(methylthio)heptane 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: 78.0%

methylthiol (74-93-1) + C8H13NS → 7-(methylthio)heptyl isothiocyanate (4430-38-0)

Guidance literature:

With tert.-butylhydroperoxide; In methanol; at 20 ℃; for 9h;

DOI:10.1021/acs.jnatprod.5b00272

Reference yield:

7-bromo-hept-1-ene (4117-09-3) → 7-(methylthio)heptyl isothiocyanate (4430-38-0)

Guidance literature:

Multi-step reaction with 3 steps

1: N,N-dimethyl-formamide / 1.5 h / 100 °C

2: sodium iodide; calcium carbonate / N,N-dimethyl-formamide / 2 h / Reflux

3: tert.-butylhydroperoxide / methanol / 9 h / 20 °C

With tert.-butylhydroperoxide; N,N-dimethyl-formamide; calcium carbonate; sodium iodide; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/acs.jnatprod.5b00272

Reference yield:

6-chloro-1-hexanol (2009-83-8) → 7-(methylthio)heptyl isothiocyanate (4430-38-0)

Guidance literature:

Multi-step reaction with 5 steps

1: methanol

2: chloroform; thionyl chloride

3: polyethylene glycol / 210 °C

4: lithium alanate; diethyl ether

5: chloroform; aqueous sodium hydrogencarbonate

With polyethylene glycol; methanol; lithium aluminium tetrahydride; thionyl chloride; diethyl ether; chloroform; sodium hydrogencarbonate;

upstream raw materials:

thiophosgene

7-methylsulfanyl-heptylamine

6-chloro-1-hexanol

6-chloro-1-methylsulfanylhexane

Downstream raw materials:

7-(methylsulfinyl)heptyl isothiocyanate