4-Thiazolidinecarboxylicacid, 2-[2-[(2-ethoxy-2-oxoethyl)thio]ethyl]- (53943-88-7)

The Letosteine with the cas number 53943-88-7 is also called 4-Thiazolidinecarboxylicacid, 2-[2-[(2-ethoxy-2-oxoethyl)thio]ethyl]-. The IUPAC name is 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid. Its EINECS registry number is 258-879-3. The molecular formula is C₁₀H₁₇NO₄S₂.

The properties of the chemical are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -1.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 106.44 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 69.08 cm³; (15)Molar Volume: 217.5 cm³; (16)Polarizability: 27.38×10^-24cm³; (17)Surface Tension: 49.7 dyne/cm; (18)Enthalpy of Vaporization: 80.25 kJ/mol; (19)Vapour Pressure: 3.92×10^-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1NC(SC1)CCSCC(=O)OCC
(2)InChI: InChI=1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)
(3)InChIKey: IKOCLISPVJZJEA-UHFFFAOYAF