METHYL 1-METHYL-2-SULFANYL-1H-IMIDAZOLE-5-CARBOXYLATE

This chemical is called 1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester, and its IUPAC name is methyl 3-Methyl-2-sulfanylidene-1H-imidazole-4-carboxylate. With the molecular formula of C₆H₈N₂O₂S, its molecular weight is 172.20. The CAS registry number of this chemical is 68892-07-9. Additionally, its product categories are blocks; Carboxes; Imidazoles. 

Other characteristics of 1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester can be summarised as followings: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 64.87 Å²; (11)Index of Refraction: 1.616; (12)Molar Refractivity: 43.96 cm³; (13)Molar Volume: 125.7 cm³; (14)Polarizability: 17.42×10^-24cm³; (15)Surface Tension: 60.9 dyne/cm; (16)Density: 1.36 g/cm³; (17)Flash Point: 99.3 °C; (18)Enthalpy of Vaporization: 47.75 kJ/mol; (19)Boiling Point: 240.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0376 mmHg at 25°C.

Uses of this chemical: The 1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester could react with Iodomethane to obtain the 3-Methyl-2-methylsulfanyl-3H-imidazole-4-carboxylic acid methyl ester. This reaction needs the reagent of K₂CO₃, and the solvent of Methanol. The yield is 99 %. In addition, this reaction should be taken for 2 minutes at ambient temperature.



You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)/C1=C/NC(=S)N1C
2.InChI: InChI=1/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
3.InChIKey: MXRBCICJILKUCS-UHFFFAOYAI
4.Std. InChI: InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
5.Std. InChIKey: MXRBCICJILKUCS-UHFFFAOYSA-N