TRODAT

The CAS register number of Tropantiol is 189950-11-6. It also can be called as 2-[[2-[[[(1R,2R,3S,5S)-3-(4-Chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]methyl](2-mercaptoethyl)amino]ethyl]amino]ethanethiol and the IUPAC name about this chemical is 2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-4-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol. The molecular formula about this chemical is C₂₁H₃₄ClN₃S₂ and the molecular weight is 428.10. Classification code about this chemical is Diagnosis or exclusion of Parkinsonian syndrome with or without dopaminergic deficit.

Physical properties about Tropantiol are: (1)ACD/LogP: 5.35; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 12; (10)Polar Surface Area: 96.11Ų; (11)Index of Refraction: 1.574; (12)Molar Refractivity: 123.548 cm³; (13)Molar Volume: 374.411 cm³; (14)Polarizability: 48.978x10^-24cm³; (15)Surface Tension: 43.508 dyne/cm; (16)Enthalpy of Vaporization: 81.088 kJ/mol; (17)Boiling Point: 534.622 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)[C@H]3C[C@H]2N(C)[C@H](CC2)[C@H]3CN(CCNCCS)CCS
(2)InChI: InChI=1/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18-,19+,20-,21+/m0/s1
(3)InChIKey: HZLFSOZSLFKJKA-JSXRDJHFBV
(4)Std. InChI: InChI=1S/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18-,19+,20-,21+/m0/s1
(5)Std. InChIKey: HZLFSOZSLFKJKA-JSXRDJHFSA-N