2-chloro-1-thietan-3-yl-1H-benzimidazole

The 1H-Benzimidazole,2-chloro-1-(3-thietanyl)-, with the CAS registry number 136265-52-6, is also known as 2-Chloro-1-thietan-3-yl-1H-benzimidazole. This chemical's molecular formula is C₁₀H₉ClN₂S and molecular weight is 224.71. What's more, its IUPAC name is 2-chloro-1-(thietan-3-yl)benzimidazole. Its classification code is Drug / Therapeutic Agent.

Physical properties of 1H-Benzimidazole,2-chloro-1-(3-thietanyl)- are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 105.09; (6)ACD/BCF (pH 7.4): 106.14; (7)ACD/KOC (pH 5.5): 971.41; (8)ACD/KOC (pH 7.4): 981.08; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.12 Å²; (13)Index of Refraction: 1.756; (14)Molar Refractivity: 60.4 cm³; (15)Molar Volume: 147.3 cm³; (16)Polarizability: 23.94×10^-24cm³; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.52 g/cm³; (19)Flash Point: 210.4 °C; (20)Enthalpy of Vaporization: 67.87 kJ/mol; (21)Boiling Point: 424.2 °C at 760 mmHg; (22)Vapour Pressure: 2.1E-07 mmHg at 25°C.

Preparation of 1H-Benzimidazole,2-chloro-1-(3-thietanyl)-: this chemical can be prepared by chloromethyl-thiirane and 2-chloro-1H-benzoimidazole at the temperature of 60 °C. This reaction will need reagent KOH and solvent H₂O with the reaction time of 3 hours. The yield is about 73%.

Uses of 1H-Benzimidazole,2-chloro-1-(3-thietanyl)-: it can be used to produce 2-propoxy-1-thietan-3-yl-1H-benzoimidazole by heating. It will need solvent propan-1-ol with the reaction time of 3 hours. The yield is about 69%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(CS1)N2C3=CC=CC=C3N=C2Cl
(2)InChI: InChI=1S/C10H9ClN2S/c11-10-12-8-3-1-2-4-9(8)13(10)7-5-14-6-7/h1-4,7H,5-6H2
(3)InChIKey: YJWREDIJERMORL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 800mg/kg (800mg/kg)		Pharmaceutical Chemistry Journal Vol. 27, Pg. 192, 1993.