Tetradecylthioacetic acid

The 1-(Carboxymethylthio)tetradecane , with cas registry number of 2921-20-2, is white cyrstalline solid. It is soluble in DMSO. This chemical belongs to categories of Apoptosis; Fatty Acid Derivatives & Lipids; Glycerols; Inhibitors; Sulfur & Selenium Compounds. It is also known as TTA ; Tetradecylthioacetic acid . Its systematic name is called (tetradecylsulfanyl)acetic acid . And the IUPAC name is called 2-tetradecylsulfanylacetic acid .

Physical properties about this chemical are: (1) ACD/LogP: 7.08 ; (2) # of Rule of 5 Violations: 1 ; (3) ACD/LogD (pH 5.5): 5.43 ; (4) ACD/LogD (pH 7.4): 3.75 ; (5) ACD/BCF (pH 5.5): 3162.74 ; (6) ACD/BCF (pH 7.4): 65.71 ; (7) ACD/KOC (pH 5.5): 3775.56 ; (8) ACD/KOC (pH 7.4): 78.44 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 1 ; (11) #Freely Rotating Bonds: 15 ; (12) Polar Surface Area: 51.6 Å² ; (13) Index of Refraction: 1.481 ; (14) Molar Refractivity: 85.73 cm³ ; (15) Molar Volume: 301.2 cm³ ; (16) Surface Tension: 36.6 dyne/cm ; (17) Density: 0.957 g/cm³ ; (18) Flash Point: 197.3 °C ; (19) Enthalpy of Vaporization: 71.74 kJ/mol ; (20) Boiling Point: 402.6 °C at 760 mmHg ; (21) Vapour Pressure: 1.32E-07 mmHg at 25°C.

Preparation of 1-(Carboxymethylthio)tetradecane : this chemical can be made by reaction of mercaptoacetic acid with tetradec-1-ene .

This reaction occurs in solvent butan-2-one at the temperature 80 ℃ for 10 hours. The yield is about 64.8%.

Uses of 1-(Carboxymethylthio)tetradecane : it can be used to prepare (tetradecane-1-sulfinyl)-acetic acid with reagents O2 and arachidonic acid for 7 days. The yield is about 59%.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(O)CSCCCCCCCCCCCCCC;
(2) InChI:InChI=1/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18) ;
(3) InChIKey:IPBCWPPBAWQYOO-UHFFFAOYAU