1,4-Thiazepine-4(5H)-aceticacid, 6-aminotetrahydro-5-oxo-2-(2-thienyl)-, 1,1-dimethylethyl ester,(2S-trans)- (9CI) (112968-38-4)

The tert-Butyl (2S,6R)-6-amino-5-oxo-2-(2-thienyl)perhydro-1,4-thiazepine-4-acetate, with the CAS registry number 112968-38-4, is also known as (2S-trans)-6-Aminotetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid 1,1-dimethylethyl ester. This chemical's molecular formula is C₁₅H₂₂N₂O₃S₂ and molecular weight is 342.48. Its systematic name is called tert-butyl [(2S,6R)-6-amino-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetate.

Physical properties about this chemical are: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 8.05; (6)ACD/BCF (pH 7.4): 65.61; (7)ACD/KOC (pH 5.5): 83.05; (8)ACD/KOC (pH 7.4): 676.63; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 90.89 cm³; (14)Molar Volume: 279.5 cm³; (15)Surface Tension: 46.7 dyne/cm; (16)Density: 1.224 g/cm³; (17)Flash Point: 271.4 °C; (18)Melting Point: 81-82 °C; (19)Enthalpy of Vaporization: 79.92 kJ/mol; (20)Boiling Point: 525.1 °C at 760 mmHg; (21)Vapour Pressure: 4.04E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C[C@H](SC[C@@H]1N)c2cccs2)CC(=O)OC(C)(C)C
(2)InChI: InChI=1/C15H22N2O3S2/c1-15(2,3)20-13(18)8-17-7-12(11-5-4-6-21-11)22-9-10(16)14(17)19/h4-6,10,12H,7-9,16H2,1-3H3/t10-,12-/m0/s1
(3)InChIKey: ZONWYQJUNYSOTA-JQWIXIFHBP