Name: 2,5-Bis(octyldithio)-1,3,4-thiadiazole
SKU: 13539-13-4

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Basic Information

Molecular Structure:
CAS No.:	13539-13-4
Name:	2,5-Bis(octyldithio)-1,3,4-thiadiazole

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

Synthetic route

: 111-88-6
Octanethiol

: 1072-71-5
2,5-Dimercapto-1,3,4-thiadiazole

: 13539-13-4
bis-octyldisulfanyl-[1,3,4]thiadiazole

Conditions

Conditions	Yield
With dihydrogen peroxide In water at 80℃;	45.31 g

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Specification

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