Propanoyl chloride,3-(methylthio)- (7031-23-4)

The 3-Methylthiopropionyl chloride, with the cas registry number 7031-23-4, has the systematic name of 3-(methylsulfanyl)propanoyl chloride. And the molecular formula of the chemical is C₄H₇ClOS.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 125; (8)ACD/KOC (pH 7.4): 125; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 33.456 cm³; (15)Molar Volume: 117.036 cm³; (16)Polarizability: 13.263×10^-24cm³; (17)Surface Tension: 35.39 dyne/cm; (18)Density: 1.184 g/cm³; (19)Flash Point: 67.298 °C; (20)Enthalpy of Vaporization: 42.388 kJ/mol; (21)Boiling Point: 187.665 °C at 760 mmHg; (22)Vapour Pressure: 0.623 mmHg at 25°C.

Preparation of 3-Methylthiopropionyl chloride: This chemical can be prepared by 3-methylsulfanyl-propionyl chloride. The reaction will need reagent ZnF₂, and the yield is about 60%. 

Uses of cis-2-Phenyl-1,3-dioxan-5-ol: It can react with 6-methyl-piperidine-2-carboxylic acid; hydrochloride to produce 6-methyl-1-(3-methylsulfanyl-propionyl)-piperidine-2-carboxylic acid. This reaction will need reagent N-methylmorpholine, and the menstruum N,N-dimethyl-acetamide. The reaction temperature is 22-25°C, and the yield is about 30%.

You should be cautious while dealing with this chemical. It is highly flammable and may cause burns. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing, gloves and eye/face protection; 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: ClC(=O)CCSC
(2)InChI: InChI=1/C4H7ClOS/c1-7-3-2-4(5)6/h2-3H2,1H3
(3)InChIKey: NRHMXMBVLXSSAX-UHFFFAOYAM