3-MERCAPTOINDOLE

The CAS register number of 1H-Indole-3-thiol is 480-94-4. It also can be called as 3-Mercaptoindole. The molecular formula about this chemical is C₈H₇NS and the molecular weight is 149.21. It belongs to the following product categories which include pharmacetical; Indole Derivatives; Sulfur & Selenium Compounds and so on. This chemical is irritant. It may cause inflammation to the skin or other mucous membranes.

Physical properties about 1H-Indole-3-thiol are: (1)ACD/LogP: 2.44; (2)ACD/LogD (pH 5.5): 2.44; (3)ACD/LogD (pH 7.4): 2.28; (4)ACD/BCF (pH 5.5): 42.16; (5)ACD/BCF (pH 7.4): 28.92; (6)ACD/KOC (pH 5.5): 505.81; (7)ACD/KOC (pH 7.4): 346.99; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 30.23 Å²; (12)Index of Refraction: 1.751; (13)Molar Refractivity: 46.7 cm³; (14)Molar Volume: 114.4 cm³; (15)Polarizability: 18.51x10^-24cm³; (16)Surface Tension: 60.4 dyne/cm; (17)Density: 1.303 g/cm³; (18)Flash Point: 151.3 °C; (19)Enthalpy of Vaporization: 54.62 kJ/mol; (20)Boiling Point: 326.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000406 mmHg at 25 °C.

Uses of 1H-Indole-3-thiol: it can be used to produce 2-(1H-indol-3-ylsulfanyl)-1-methyl-ethylamine with 2-methyl-aziridine. This reaction will need solvent of methanol. The reaction time is 40 mins with ambient temperature. The yield is about 69%.

You can still convert the following datas into molecular structure:
(1)SMILES: Sc2c1ccccc1nc2
(2)InChI: InChI=1/C8H7NS/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
(3)InChIKey: LYFRUBQVZGVXPR-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H7NS/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
(5)Std. InChIKey: LYFRUBQVZGVXPR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	150mg/kg (150mg/kg)		Pharmaceutical Chemistry Journal Vol. 19, Pg. 578, 1985.