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CAS No.: | 83553-60-0 |
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Name: | 4-(METHYLTHIO)-1H-IMIDAZOLE |
Molecular Structure: | |
Formula: | C4H6N2S |
Molecular Weight: | 114.171 |
Synonyms: | 5-(Methylthio)imidazole;1H-Imidazole,4-(methylthio)- (9CI); |
Density: | 1.23 g/cm3 |
Melting Point: | 86-87 °C |
Boiling Point: | 329.2 °C at 760 mmHg |
Flash Point: | 152.9 °C |
PSA: | 53.98000 |
LogP: | 1.13160 |
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The 1H-Imidazole,5-(methylthio)- is an organic compound with the formula C4H6N2S. The IUPAC name of this chemical is 5-methylsulfanyl-1H-imidazole. With the CAS registry number 83553-60-0, it is also named as 4-(Methylsulfanyl)-1H-imidazole. The product's category is Thiol.
Physical properties about 1H-Imidazole,5-(methylthio)- are: (1)ACD/LogP: 0.33; (2)ACD/LogD (pH 7.4): 0.31; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1.01; (5)ACD/KOC (pH 5.5): 9.49; (6)ACD/KOC (pH 7.4): 34.6; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 53.98 Å2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 31.11 cm3; (13)Molar Volume: 92.4 cm3; (14)Polarizability: 12.33×10-24cm3; (15)Surface Tension: 56.1 dyne/cm; (16)Density: 1.23 g/cm3; (17)Flash Point: 152.9 °C; (18)Enthalpy of Vaporization: 54.89 kJ/mol; (19)Boiling Point: 329.2 °C at 760 mmHg; (20)Vapour Pressure: 0.000346 mmHg at 25°C.
Preparation of 1H-Imidazole,5-(methylthio)-: this chemical can be prepared by 5-methylsulfanyl-imidazole-1-sulfonic acid dimethylamide. This reaction will need reagent aqueous KOH (2percent w/w). The reaction time is 12 hours by heating. The yield is about 90%.
You can still convert the following datas into molecular structure:
(1)SMILES: CSc1cncn1]
(2)InChI: InChI=1/C4H6N2S/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
(3)InChIKey: NLIJIXLRIYPOHM-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C4H6N2S/c1-7-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
(5)Std. InChIKey: NLIJIXLRIYPOHM-UHFFFAOYSA-N