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50530-43-3

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Basic Information
CAS No.: 50530-43-3
Name: 5-(dodecyldithio)-1,3,4-thiadiazole-2(3H)-thione
Molecular Structure:
Molecular Structure of 50530-43-3 (5-(dodecyldithio)-1,3,4-thiadiazole-2(3H)-thione)
Formula: C14H26N2S4
Molecular Weight: 350.638
Synonyms: 1,3,4-Thiadiazole-2-thiol,5-(dodecyldithio)- (6CI);5-(Dodecyldithio)-1,3,4-thiadiazole-2(3H)-thione;5-(Dodecyldisulfanyl)-1,3,4-thiadiazole-2(3H)-thione;
EINECS: 256-616-7
Density: 1.2 g/cm3
Boiling Point: 443.8 °C at 760 mmHg
Flash Point: 222.2 °C
PSA: 143.42000
LogP: 6.48800
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    1,3,4-Thiadiazole-2(3H)-thione,5-(dodecyldithio)-

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Specification

The 1,3,4-Thiadiazole-2(3H)-thione,5-(dodecyldithio)-, with the CAS registry number 50530-43-3, is also known as 5-(Dodecyldithio)-1,3,4-thiadiazole-2(3H)-thione. Its EINECS number is 256-616-7. This chemical's molecular formula is C14H26N2S4 and molecular weight is 350.63. What's more, its systematic name is 5-(Dodecyldisulfanyl)-1,3,4-thiadiazole-2(3H)-thione. 

Physical properties of 1,3,4-Thiadiazole-2(3H)-thione,5-(dodecyldithio)- are: (1)ACD/LogP: 7.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.17; (4)ACD/LogD (pH 7.4): 5.85; (5)ACD/BCF (pH 5.5): 126607.22; (6)ACD/BCF (pH 7.4): 6104.69; (7)ACD/KOC (pH 5.5): 114069.1; (8)ACD/KOC (pH 7.4): 5500.14; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 123.59 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 101.2 cm3; (15)Molar Volume: 290.2 cm3; (16)Polarizability: 40.11×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 222.2 °C; (20)Enthalpy of Vaporization: 70.15 kJ/mol; (21)Boiling Point: 443.8 °C at 760 mmHg; (22)Vapour Pressure: 4.52E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCSSC1=NNC(=S)S1
(2)InChI: InChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)
(3)InChIKey: JGKULQMKNNNNKK-UHFFFAOYSA-N