Specification: |
The (+)-(1-Oxyl-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl methanethiosulfonate, with CAS registry number 681034-14-0, belongs to the following product categories: (1)MTS and Sulfhydryl Active Reagents; (2)MTS & Sulfhydryl Active Reagents; (3)Spin Labeling Compounds. It has the systematic name of (3R)-1-hydroxy-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)pyrrolidine.
Physical properties about this chemical are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.852; (4)ACD/LogD (pH 7.4): 1.063; (5)ACD/BCF (pH 5.5): 2.32; (6)ACD/BCF (pH 7.4): 3.778; (7)ACD/KOC (pH 5.5): 55.222; (8)ACD/KOC (pH 7.4): 89.91; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 91.29 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 68.543 cm3; (15)Molar Volume: 226.168 cm3; (16)Polarizability: 27.173×10-24cm3; (17)Surface Tension: 39.477 dyne/cm; (18)Enthalpy of Vaporization: 73.535 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1(C[C@H](C(N1O)(C)C)CSS(=O)(=O)C)C
(2)InChI: InChI=1/C10H21NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h8,12H,6-7H2,1-5H3/t8-/m0/s1
(3)InChIKey: WRGRMWJGHAOGQV-QMMMGPOBBR
(4)Std. InChI: InChI=1S/C10H21NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h8,12H,6-7H2,1-5H3/t8-/m0/s1
(5)Std. InChIKey: WRGRMWJGHAOGQV-QMMMGPOBSA-N
|