Carbonodithioic acid,O-ethyl ester (151-01-9)

The Ethylxanthate is an organic compound with the formula C₃H₆OS₂. The IUPAC name of this chemical is ethoxymethanedithioic acid. With the CAS registry number 151-01-9, it is also named as Carbonic acid, dithio-, O-ethyl ester. The classification codes are Anti-infective agents; Mutation data. Additionally, the related registry numbers are 140-89-6 (potassium salt) and 140-90-9 (hydrochloride salt). When heated to decomposition Ethylxanthate emits toxic vapors of SO_x.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -1.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 32.87 cm³; (14)Molar Volume: 103.4 cm³; (15)Polarizability: 13.03×10^-24 cm³; (16)Surface Tension: 46.1 dyne/cm; (17)Enthalpy of Vaporization: 34.38 kJ/mol; (18)Vapour Pressure: 18.2 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 121.986006; (21)MonoIsotopic Mass: 121.986006; (22)Topological Polar Surface Area: 42.3; (23)Heavy Atom Count: 6.

People can use the following data to convert to the molecule structure.
1. SMILES:S=C(OCC)S
2. InChI:InChI=1/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)

Reported in EPA TSCA Inventory.