Carbamothioic acid,N-ethyl-, O-(1-methylethyl) ester (141-98-0)

The O-Isopropyl ethylthiocarbamate with cas registry number of 141-98-0, whose systematic name is O-(1-methylethyl) ethylthiocarbamate. And its IUPAC name is O-propan-2-yl N-ethylcarbamothioate. Besides this, it is also named carbamothioic acid, N-ethyl-, O-(1-methylethyl) ester.

 Physical properties about this chemical are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.27; (6)ACD/BCF (pH 7.4): 12.27; (7)ACD/KOC (pH 5.5): 209.44; (8)ACD/KOC (pH 7.4): 209.45; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.56 Å²; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 42.43 cm³; (15)Molar Volume: 148.1 cm³; (16)Polarizability: 16.82×10^-24cm³; (17)Surface Tension: 35.8 dyne/cm; (18)Enthalpy of Vaporization: 40.18 kJ/mol; (19)Vapour Pressure: 1.88 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES:S=C(OC(C)C)NCC;
(2)InChI:InChI=1/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9);
(3)InChIKey:KIACEOHPIRTHMI-UHFFFAOYAC;
(4)Std. InChI:InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9);
(5)Std. InChIKey:KIACEOHPIRTHMI-UHFFFAOYSA-N