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Basic Information
CAS No.: 296-41-3
Name: 1,4,7,10,13,16-Hexathiacyclooctadecane
Molecular Structure:
Molecular Structure of 296-41-3 (1,4,7,10,13,16-Hexathiacyclooctadecane)
Formula: C12H24S6
Molecular Weight: 360.719
Synonyms: 18-Ethano-S6;
Density: 1.14 g/cm3
Melting Point: 92-94 ºC
Boiling Point: 547.2 °C at 760 mmHg
Flash Point: 296.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 151.80000
LogP: 4.39920
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Specification

This product is an organic compound with the formula C12H24S6. The IUPAC name of this chemical is 1,4,7,10,13,16-Hexathiacyclooctadecane. With the CAS registry number 296-41-3, it is also named as 18-Ethano-S6. In addition, the molecular weight is 360.709.

Physical properties about this chemical are: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 151.8 Å2; (7)Index of Refraction: 1.573; (8)Molar Refractivity: 104.31 cm3; (9)Molar Volume: 316.1 cm3; (10)Polarizability: 41.35×10-24 cm3; (11)Surface Tension: 43.8 dyne/cm; (12)Density: 1.14 g/cm3; (13)Flash Point: 296.9 °C; (14)Enthalpy of Vaporization: 79.55 kJ/mol; (15)Boiling Point: 547.2 °C at 760 mmHg; (16)Vapour Pressure: 1.81E-11 mmHg at 25 °C.

Preparation of 1,4,7,10,13,16-Hexathiacyclooctadecane: this chemical can be prepared by 2,2'-Sulfanediyl-bis-ethanethiol and Bis-[2-(2-chloro-ethylsulfanyl)-ethyl]-sulfide. This reaction needs reagent Cesium carbonate and solvent Dimethylformamide at temperature of 50 °C. In addition, the reaction time is 4 hours and the yield is 89%.

1,4,7,10,13,16-Hexathiacyclooctadecane can be prepared by 2,2'-Sulfanediyl-bis-ethanethiol and Bis-[2-(2-chloro-ethylsulfanyl)-ethyl]-sulfide

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: S1CCSCCSCCSCCSCCSCC1
(2) InChI: InChI=1/C12H24S6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
(3) InChIKey: HELCSRZMDRYPIJ-UHFFFAOYAP