1-Piperazinepropanol,4-[10,11-dihydro-8-(methylsulfinyl)-5-oxidodibenzo[b,f]thiepin-10-yl]- (41931-98-0)

The Oxyprothepin 5,8-disulfide, with the CAS registry number 41931-98-0, has the systematic name of 3-{4-[8-(methylsulfinyl)-5-oxido-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazin-1-yl}propan-1-ol. And the molecular formula of the chemical is C₂₂H₂₈N₂O₃S₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: -1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.79; (4)ACD/LogD (pH 7.4): -1.32; (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): 3.67; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 88.27 Å²; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 120.69 cm³; (15)Molar Volume: 305.5 cm³; (16)Polarizability: 47.84×10^-24cm³; (17)Surface Tension: 84.9 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 348.6 °C; (20)Enthalpy of Vaporization: 101.05 kJ/mol; (21)Boiling Point: 652.7 °C at 760 mmHg; (22)Vapour Pressure: 6.28E-18 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(c1cc3c(cc1)S(=O)c2ccccc2CC3N4CCN(CCCO)CC4)C
(2)InChI: InChI=1/C22H28N2O3S2/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)27)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
(3)InChIKey: WARRSOBQHUTGSP-UHFFFAOYAT

The toxicity data is as follows: