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908266-45-5

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Basic Information
CAS No.: 908266-45-5
Name: Tropine-3-xanthate
Molecular Structure:
Molecular Structure of 908266-45-5 (Tropine-3-xanthate)
Formula: C9H15NOS2
Molecular Weight: 217.35
Synonyms: Tropine-3-xanthate;
Density: 1.24 g/cm3
Boiling Point: 311.8 °C at 760 mmHg
Flash Point: 142.4 °C
PSA: 84.41000
LogP: 2.33250
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Specification

 The systematic name of Tropine-3-xanthate is S-(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl) hydrogen carbonodithioate. With the CAS registry number 908266-45-5, it is also named as Carbonodithioic acid S-[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester. In addition, its molecular formula is C9H15NOS2 and its molecular weight is 217.35. 

The other characteristics of Tropine-3-xanthate can be summarized as: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 2; (4)H bond donors: 0; (5)Freely Rotating Bonds: 2; (6)Nominal mass: 217; (7)Average mass: 217.3515; (8)Monoisotopic mass: 217.059504; (9)Polar Surface Area: 84.41 Å2; (10)Index of Refraction: 1.598; (11)Molar Refractivity: 59.43 cm3; (12)Molar Volume: 174 cm3; (13)Polarizability: 23.55×10-24cm3; (14)Surface Tension: 49.7 dyne/cm; (15)Density: 1.24 g/cm3; (16)Flash Point: 142.4 °C; (17)Enthalpy of Vaporization: 55.27 kJ/mol; (18)Boiling Point: 311.8 °C at 760 mmHg; (19)Vapour Pressure: 0.000551 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CN1C2CCC1CC(C2)SC(=O)S
(2)InChI:InChI=1/C9H15NOS2/c1-10-6-2-3-7(10)5-8(4-6)13-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)
(3)InChIKey:JHJDYZOSHFQHMT-UHFFFAOYAS
(4)Std. InChI:InChI=1S/C9H15NOS2/c1-10-6-2-3-7(10)5-8(4-6)13-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)
(5)Std. InChIKey:JHJDYZOSHFQHMT-UHFFFAOYSA-N