(METHYLTHIO)(MORPHOLIN-4-YL)METHYLENE]MALONONITRILE

The 2-(Methylsulfanyl-morpholin-4-yl-methylidene)propanedinitrile, with the CAS registry number 55883-90-4, is also known as [(Methylthio)(morpholin-4-yl)methylene]malononitrile. This chemical's molecular formula is C₉H₁₁N₃OS and molecular weight is 209.27. What's more, its systematic name is [(Methylsulfanyl)(morpholin-4-yl)methylidene]propanedinitrile.

Physical properties of 2-(Methylsulfanyl-morpholin-4-yl-methylidene)propanedinitrile are: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 0.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.91; (8)ACD/KOC (pH 7.4): 30.91; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 85.35 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 54.26 cm³; (15)Molar Volume: 166.1 cm³; (16)Polarizability: 21.51×10^-24 cm³; (17)Surface Tension: 58.1 dyne/cm; (18)Density: 1.259 g/cm³; (19)Flash Point: 146.5 °C; (20)Enthalpy of Vaporization: 56.02 kJ/mol; (21)Boiling Point: 318.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000356 mmHg at 25°C.

Preparation: this chemical can be prepared by (bis-methylsulfanyl-methylene)-malononitrile by heating. This reaction will need reagent morpholine and solvent ethanol with the reaction time of 6 hours. The yield is about 77%.

Uses of 2-(Methylsulfanyl-morpholin-4-yl-methylidene)propanedinitrile: it can be used to produce 3-amino-5-(4-morpholinyl)isothiazole-4-carbonitrile at room temperature. It will need reagent Na₂S, aq.chloramine and solvents dimethylformamide, water with the reaction time of 24 hours. The yield is about 71%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CSC(=C(C#N)C#N)N1CCOCC1
(2)InChI: InChI=1S/C9H11N3OS/c1-14-9(8(6-10)7-11)12-2-4-13-5-3-12/h2-5H2,1H3
(3)InChIKey: ROSNJPXJYAQFCN-UHFFFAOYSA-N