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59656-20-1

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Basic Information
CAS No.: 59656-20-1
Name: 2,5-bis(tert-dodecyldithio)-1,3,4-thiadiazole
Molecular Structure:
Molecular Structure of 59656-20-1 (2,5-bis(tert-dodecyldithio)-1,3,4-thiadiazole)
Formula: C26H50N2S5
Molecular Weight: 551.01
Synonyms: 2,5-Bis(tert-dodecyldithio)-1,3,4-thiadiazole;2,5-Bis[(2-methylundecan-2-yl)disulfanyl]-1,3,4-thiadiazole;
EINECS: 261-844-5
Density: 1.07 g/cm3
Boiling Point: 620.4 °C at 760 mmHg
Flash Point: 329 °C
PSA: 155.22000
LogP: 11.85730
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Specification

The 1,3,4-Thiadiazole,2,5-bis(tert-dodecyldithio)-, with the CAS registry number 59656-20-1, is also known as 2,5-Bis(tert-dodecyldithio)-1,3,4-thiadiazole. Its EINECS number is 261-844-5. This chemical's molecular formula is C26H50N2S5 and molecular weight is 551.01. What's more, its systematic name is 2,5-Bis[(2-methylundecan-2-yl)disulfanyl]-1,3,4-thiadiazole. Its classification code is TSCA Flag P.

Physical properties of 1,3,4-Thiadiazole,2,5-bis(tert-dodecyldithio)- are: (1)ACD/LogP: 15.44; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 15.44; (4)ACD/LogD (pH 7.4): 15.44; (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: 22; (12)Polar Surface Area: 155.22 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 163.69 cm3; (15)Molar Volume: 512.7 cm3; (16)Polarizability: 64.89×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 329 °C; (20)Enthalpy of Vaporization: 88.58 kJ/mol; (21)Boiling Point: 620.4 °C at 760 mmHg; (22)Vapour Pressure: 1.19E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCC(C)(C)SSC1=NN=C(S1)SSC(C)(C)CCCCCCCCC
(2)InChI: InChI=1S/C26H50N2S5/c1-7-9-11-13-15-17-19-21-25(3,4)32-30-23-27-28-24(29-23)31-33-26(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3
(3)InChIKey: XFAHFFMTBQKDHA-UHFFFAOYSA-N