1,3-Butanedithiol

The 1,3-Butanedithiol, with the CAS registry number 24330-52-7, is also known as 1,3-Butanebisthiol. It belongs to the product categories of A-B; Alphabetical Listings; Flavors and Fragrances. Its EINECS registry number is 246-172-2. This chemical's molecular formula is C₄H₁₀S₂ and molecular weight is 122.2522. What's more, both its IUPAC name and systematic name are the same which is called Butane-1,3-dithiol.

Physical properties about this chemical are: (1)ACD/LogP: 2.05; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.04; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 21.09; (6)ACD/BCF (pH 7.4): 21.04; (7)ACD/KOC (pH 5.5): 308.62; (8)ACD/KOC (pH 7.4): 307.82; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.6 Å²; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 36.33 cm³; (15)Molar Volume: 123 cm³; (16)Surface Tension: 31.8 dyne/cm; (17)Density: 0.993 g/cm³; (18)Flash Point: 65.6 °C; (19)Enthalpy of Vaporization: 40.08 kJ/mol; (20)Boiling Point: 181.6 °C at 760 mmHg; (21)Vapour Pressure: 1.15 mmHg at 25 °C.

Preparation of 1,3-Butanedithiol: this chemical can be prepared by 1,3-Bis-triisopropylsilanylsulfanyl-butane.

This reaction needs reagent CsF and solvent Dimethylformamide at temperature of 25 °C. The reaction time is 6 hours. The yield is 71%.

Uses of 1,3-Butanedithiol: it is used to produce other chemicals. For example, it is used to produce 4-Methyl-[1,3]dithiane.

The reaction occurs with reagent Na₂CO₃ and other condition of heating for 24 hours. The yield is 70%.

You can still convert the following datas into molecular structure:
(1) SMILES: SCCC(S)C
(2) InChI: InChI=1/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
(3) InChIKey: XMEPRJBZFCWFKN-UHFFFAOYAS