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CAS No.: | 13539-13-4 |
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Name: | 2,5-Bis(octyldithio)-1,3,4-thiadiazole |
Molecular Structure: | |
Formula: | C18H34N2S5 |
Molecular Weight: | 438.811 |
Synonyms: | 1,3,4-Thiadiazole, 2,5-bis(octyldithio)-; |
EINECS: | 236-912-2 |
Density: | 1.14 g/cm3 |
Boiling Point: | 551 °C at 760 mmHg |
Flash Point: | 287 °C |
Appearance: | brownish yellow liquid |
PSA: | 155.22000 |
LogP: | 8.73970 |
Octanethiol
2,5-Dimercapto-1,3,4-thiadiazole
bis-octyldisulfanyl-[1,3,4]thiadiazole
Conditions | Yield |
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With dihydrogen peroxide In water at 80℃; | 45.31 g |
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The 2,5-Bis(octyldithio)-1,3,4-thiadiazole, with the CAS registry number of 13539-13-4, is also known as 1,3,4-Thiadiazole, 2,5-bis(octyldithio)-. Its EINECS registry number is 236-912-2. This chemical's molecular formula is C18H34N2S5 and molecular weight is 438.8. What's more, its IUPAC name is 2,5-Bis(octyldisulfanyl)-1,3,4-thiadiazole.
Physical properties about the 2,5-Bis(octyldithio)-1,3,4-thiadiazole are: (1)ACD/LogP: 11.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.92; (4)ACD/LogD (pH 7.4): 11.92; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 155.22 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 126.63 cm3; (15)Molar Volume: 382.8 cm3; (16)Surface Tension: 52.1 dyne/cm; (17)Density: 1.14 g/cm3; (18)Flash Point: 287 °C; (19)Enthalpy of Vaporization: 80.02 kJ/mol; (20)Boiling Point: 551 °C at 760 mmHg; (21)Vapour Pressure: 1.26E-11 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:S(Sc1nnc(SSCCCCCCCC)s1)CCCCCCCC
(2) InChI:InChI=1/C18H34N2S5/c1-3-5-7-9-11-13-15-21-24-17-19-20-18(23-17)25-22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
(3) InChIKey:ZFOMEJJNWNWWIB-UHFFFAOYAO