3,4-Thiomorpholinedicarboxylicacid, 4-(phenylmethyl) ester, (S)- (9CI) (114580-19-7)

The (S)-4-Cbz-Thiomorpholine-3-carboxylic acid, with the cas registry number of 114580-19-7, is also known as 3,4-Thiomorpholinedicarboxylic acid, 4-(phenylmethyl) ester, (3R)- and (R)-4-(Benzyloxycarbonyl)thiomorpholine-3-carboxylic acid. This chemical's molecular formula is C₁₃H₁₅NO₄S and formula weight is 281.33. What's more, its systematic name is called (3R)-4-Benzyloxycarbonylthiomorpholine-3-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 92.14 Å²; (7)Index of Refraction: 1.607; (8)Molar Refractivity: 71.72 cm³; (9)Molar Volume: 207.5 cm³; (10)Surface Tension: 60.5 dyne/cm; (11)Density: 1.355 g/cm³; (12)Flash Point: 250.8 °C; (13)Enthalpy of Vaporization: 79.8 kJ/mol; (14)Boiling Point: 491.1 °C at 760 mmHg; (15)Vapour Pressure: 1.85E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)COC(=O)N2CCSCC2C(=O)O;
(2)InChI: InChI=1/C13H15NO4S/c15-12(16)11-9-19-7-6-14(11)13(17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m0/s1;
(3)InChIKey: HMXFICHATDLTHT-NSHDSACABD;
(4)Std. InChI: InChI=1S/C13H15NO4S/c15-12(16)11-9-19-7-6-14(11)13(17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m0/s1;
(5)Std. InChIKey: HMXFICHATDLTHT-NSHDSACASA-N.