Acetonitrile, (1H-indol-3-ylthio)-

Base Information

Chemical Name:Acetonitrile, (1H-indol-3-ylthio)-
CAS No.:61021-51-0
Molecular Formula:C₁₀H₈N₂S
Molecular Weight:188.253
Hs Code.:
DSSTox Substance ID:DTXSID30404895
Wikidata:Q82209239
Mol file:61021-51-0.mol

Synonyms:61021-51-0;2-(1H-indol-3-ylsulfanyl)acetonitrile;Acetonitrile, (1H-indol-3-ylthio)-;(Indol-3-ylthio)acetonitrile;2-((1H-indol-3-yl)thio)acetonitrile;SCHEMBL11705001;DTXSID30404895;AKOS006273660;FT-0670344

Suppliers and Price of Acetonitrile, (1H-indol-3-ylthio)-

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
(Indol-3-ylthio)acetonitrile
100mg
$ 120.00

Medical Isotopes, Inc.
(Indol-3-ylthio)acetonitrile
100 mg
$ 860.00

Medical Isotopes, Inc.
(Indol-3-ylthio)acetonitrile
0.5 g
$ 1880.00

American Custom Chemicals Corporation
(INDOL-3-YLTHIO)ACETONITRILE 95.00%
1G
$ 1593.90

Total 6 raw suppliers

Chemical Property of Acetonitrile, (1H-indol-3-ylthio)-

Chemical Property:

Melting Point:52-54.5°C
PSA：64.88000
LogP:2.78358
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:188.04081944
Heavy Atom Count:13
Complexity:220

Purity/Quality:

98%Min ^*data from raw suppliers

(Indol-3-ylthio)acetonitrile ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)SCC#N
Uses (Indol-3-ylthio)acetonitrile (cas# 61021-51-0) is a compound useful in organic synthesis.

Technology Process of Acetonitrile, (1H-indol-3-ylthio)-

There total 4 articles about Acetonitrile, (1H-indol-3-ylthio)- 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: 85.0%

: 120-72-9
indole

: 18877-98-0
sodium S-(cyanomethyl)-sulfothioate

: 61021-51-0
2-((1H-indol-3-yl)thio)acetonitrile

Guidance literature:: With tetra-(n-butyl)ammonium iodide; In 1,2-dichloro-ethane; at 85 ℃;
DOI:10.1039/c6ob01528j

Reference yield:

: 120-72-9
indole

: 61021-51-0
2-((1H-indol-3-yl)thio)acetonitrile

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) thiourea, I₂, KI, 2.) 1.5 N aq. NaOH / 1.) MeOH, RT, 2 h, 2.) MeOH, 90 deg C, 30 min

2: NaOH / methanol; H₂O; diethyl ether / 2 h / Ambient temperature

With sodium hydroxide; iodine; thiourea; potassium iodide; In methanol; diethyl ether; water;
DOI:10.1021/jm00356a021

Reference yield:

: 107-14-2
chloroacetonitrile

: sodium 3-indolylthiolate

: 61021-51-0
2-((1H-indol-3-yl)thio)acetonitrile

Guidance literature:: With sodium hydroxide; In methanol; diethyl ether; water; for 2h; Yield given; Ambient temperature;
DOI:10.1021/jm00356a021