5-ETHOXY-2-MERCAPTOBENZIMIDAZOLE

The 2H-Benzimidazole-2-thione,5-ethoxy-1,3-dihydro-, with the CAS registry number 55489-15-1, has the systematic name of 5-ethoxy-1,3-dihydro-2H-benzimidazole-2-thione. It belongs to the following product categories: Benzimidazole; Benzimidazoles; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of the chemical is C₉H₁₀N₂OS.

The characteristics of 2H-Benzimidazole-2-thione,5-ethoxy-1,3-dihydro- are as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.56; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 3.99; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.8 Å²; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 54.74 cm³; (15)Molar Volume: 146.8 cm³; (16)Polarizability: 21.7×10^-24cm³; (17)Surface Tension: 63.3 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 148.2 °C; (20)Enthalpy of Vaporization: 56.33 kJ/mol; (21)Boiling Point: 321.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000297 mmHg at 25°C.

Uses of 2H-Benzimidazole-2-thione,5-ethoxy-1,3-dihydro-: It can react with iodomethane to produce 5-ethoxy-2-methylsulfanyl-1H-benzoimidazole. This reaction will need reagent aq. KOH, and the menstruum methanol. The reaction time is 1 hour with heating, and the yield is about 66%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C2Nc1ccc(OCC)cc1N2
(2)InChI: InChI=1/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)11-9(13)10-7/h3-5H,2H2,1H3,(H2,10,11,13)
(3)InChIKey: WUSCBOFBIYZVCQ-UHFFFAOYAA