4-(METHYLTHIO)BUTANOL

The 1-Butanol,4-(methylthio)-, with the CAS registry number 20582-85-8, is also known as 4-(Methylsulfanyl)-1-butanol. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; M-N; Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds. This chemical's molecular formula is C₅H₁₂OS and molecular weight is 120.21. What's more, both its IUPAC name and systematic name are the same which is called 4-Methylsulfanylbutan-1-ol. It should be kept in a cold and dry place.

Physical properties about 1-Butanol,4-(methylthio)- are: (1) ACD/LogP: 0.74; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.74; (4) ACD/LogD (pH 7.4): 0.74; (5) ACD/BCF (pH 5.5): 2.14; (6) ACD/BCF (pH 7.4): 2.14; (7) ACD/KOC (pH 5.5): 59.96; (8) ACD/KOC (pH 7.4): 59.96; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 34.53 Å²; (13) Index of Refraction: 1.478; (14) Molar Refractivity: 34.74 cm³; (15) Molar Volume: 122.5 cm³; (16) Surface Tension: 35.1 dyne/cm; (17) Density: 0.98 g/cm³; (18) Flash Point: 101.7 °C; (19) Enthalpy of Vaporization: 49.37 kJ/mol; (20) Boiling Point: 188 °C at 760 mmHg; (21) Vapour Pressure: 0.17 mmHg at 25 °C.

Uses of 1-Butanol,4-(methylthio)-: it is used to produce other chemicals. For example, it is used to produce 6-Chloro-9-(4'-methylthiobutyl)purine. This reaction needs reagent (C₆H₅)₃P, Diethyl azodicarboxylate and solvent Tetrahydrofuran at ambient temperature. The reaction time is 26 hours. The yield is 69 %.

You can still convert the following datas into molecular structure:
(1) SMILES: OCCCCSC
(2) InChI: InChI=1/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
(3) InChIKey: JNTVUHZXIJFHAU-UHFFFAOYAR