13805-41-9

The 1,8,9-Triazabicyclo[5.3.0]dec-7-ene-10-thione, with the CAS registry number 13805-41-9, is also known as 6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thiol. This chemical's molecular formula is C₇H₁₁N₃S and molecular weight is 169.2473. What's more, both its IUPAC name and systematic name are the same which is called 2,5,6,7,8,9-Hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Physical properties about 1,8,9-Triazabicyclo[5.3.0]dec-7-ene-10-thione are: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.01; (8)ACD/KOC (pH 7.4): 2.28; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.93 Å²; (13)Index of Refraction: 1.738; (14)Molar Refractivity: 47.09 cm³; (15)Molar Volume: 116.9 cm³; (16)Surface Tension: 54.2 dyne/cm; (17)Density: 1.44 g/cm³; (18)Flash Point: 99.2 °C; (19)Enthalpy of Vaporization: 47.74 kJ/mol; (20)Boiling Point: 240.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0379 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1N2/C(=N\N1)CCCCC2
(2) InChI: InChI=1/C7H11N3S/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
(3) InChIKey: LHTDDLHSHLGVMC-UHFFFAOYAZ