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123399-69-9

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Basic Information
CAS No.: 123399-69-9
Name: 1,3-dithiolane-2,4,5-trithione
Article Data: 2
Molecular Structure:
Molecular Structure of 123399-69-9 (1,3-dithiolane-2,4,5-trithione)
Formula: C3S5
Molecular Weight: 196.363
Synonyms: 1,3-DITHIOLANE-2,4,5-TRITHIONE;1,3-DITHIOLANE-2,4,5-TRITHIONE, OLIGOMER;Oligomere;1,3-Dithiolane-2,4,5-trithione, homopolymer.;1,3-dithiole-2,4,5-trithione
Density: 1.894 g/cm3
Boiling Point: 289.766 °C at 760 mmHg
Flash Point: 129.046 °C
Safety: 24/25
PSA: 146.87000
LogP: 2.40610
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Specification

The 1,3-dithiolane-2,4,5-trithione, with the CAS registry number 123399-69-9, has the systematic name of 1,3-dithiolane-2,4,5-trithione. It is a kind of yellow-orange powder, and the molecular formula of the chemical is C3S5. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of 1,3-dithiolane-2,4,5-trithione are as followings: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.031; (4)ACD/LogD (pH 7.4): 3.031; (5)ACD/BCF (pH 5.5): 118.424; (6)ACD/BCF (pH 7.4): 118.424; (7)ACD/KOC (pH 5.5): 1061.15; (8)ACD/KOC (pH 7.4): 1061.15; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 146.87 Å2; (13)Index of Refraction: 1.983; (14)Molar Refractivity: 51.257 cm3; (15)Molar Volume: 103.696 cm3; (16)Polarizability: 20.32×10-24cm3; (17)Surface Tension: 153.907 dyne/cm; (18)Density: 1.894 g/cm3; (19)Flash Point: 129.046 °C; (20)Enthalpy of Vaporization: 50.788 kJ/mol; (21)Boiling Point: 289.766 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

Uses of 1,3-dithiolane-2,4,5-trithione: It can react with 3-bromo-propene to produce 5-bromomethyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione. This reaction will need menstruum benzene. The reaction time is 3 hours with heating, and the yield is about 51%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C1(=S)C(=S)SC(=S)S1
(2)InChI: InChI=1/C3S5/c4-1-2(5)8-3(6)7-1
(3)InChIKey: JUQVDMLKRDJLKQ-UHFFFAOYAP