1H-Indole-3-thiol

Base Information

• Chemical Name: 1H-Indole-3-thiol
• CAS No.: 480-94-4
• Molecular Formula: C8H7NS
• Molecular Weight: 149.216
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90197392
• Nikkaji Number: J2.599.202D
• Wikidata: Q83070270
• Mol file: 480-94-4.mol

Synonyms:1H-INDOLE-3-THIOL;3-Mercaptoindole;480-94-4;1H-Indol-3-ylhydrosulfide;BRN 0114958;3-Indoylthiol;3-Sulfanylindole;3-mercapto-indole;3-Thio-1H-indole;3-Sulphanyl-1H-indole;1H-Indol-3-yl hydrosulfide;3-mercaptoindole, AldrichCPR;SCHEMBL154499;DTXSID90197392;MFCD00152110;AKOS005070030;LS-83426;CS-0313514;FT-0615954;H10966;M-2600;1X-5008;A871957

Chemical Property of 1H-Indole-3-thiol

Chemical Property:

• Appearance/Colour: Crystalline solid
• Vapor Pressure: 0.000406mmHg at 25°C
• Melting Point: 97-100 °C
• Refractive Index: 1.751
• Boiling Point: 326.6 °C at 760 mmHg
• PKA: 7.42±0.30(Predicted)
• Flash Point: 151.3 °C
• PSA: 54.59000
• Density: 1.303 g/cm³
• LogP: 2.45660
• Storage Temp.: -20°C Freezer
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 149.02992040
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

97% ^*data from raw suppliers

3-Mercaptoindole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)S
• Uses: 3-Mercaptoindole (cas# 480-94-4) is a compound useful in organic synthesis.

Technology Process of 1H-Indole-3-thiol

There total 6 articles about 1H-Indole-3-thiol 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%

indole (120-72-9) → 1H-indole-3-thiol (480-94-4)

Guidance literature:

indole; With iodine; thiourea; potassium iodide; In methanol; at 20 ℃; for 2h;

With sodium hydroxide; at 80 ℃; for 0.5h;

DOI:10.1016/j.ejmech.2020.112457

Reference yield: 58.0%

indole (120-72-9) + thiourea (17356-08-0) → 1H-indole-3-thiol (480-94-4)

Guidance literature:

indole; thiourea; With iodine; potassium iodide; In methanol; water; for 1h;

With sodium hydroxide; In water; at 85 ℃; for 0.5h;

Reference yield:

2-(chloroethylimino)pyrrolidine (1314995-63-5) + 3-indolylthiuronium iodide → 1H-indole-3-thiol (480-94-4)

Guidance literature:

In diethyl ether;

upstream raw materials:

S-(3-indolyl)isothiourea hydrogeniodide

indole

thiourea

2-(chloroethylimino)pyrrolidine

Downstream raw materials:

3-<(2-aminopropyl)thio>indole

1-(O,O-Diethylphosphitoyl)-3-thioindole

3-<(diethoxyphosphino)thio>indole

3-<(diethylaminoethoxyphosphino)thio>indole