Propanoic acid,3-[(phenylmethyl)thio]- (2899-66-3)

The 3-(Benzylthio)propionic acid is an organic compound with the formula C₁₀H₁₂O₂S. The IUPAC name of this chemical is 3-benzylsulfanylpropanoic acid. With the CAS registry number 2899-66-3, it is also named as Propanoic acid, 3-[(phenylmethyl)thio]-. The product's categories are Aminoacids derivatives; Other Reagents. It is used as peptide reagent. 

The other characteristics of this product can be summarized as: ((1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 2.02; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.7; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5 ; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 54.62 cm³; (14)Molar Volume: 163.8 cm³; (15)Polarizability: 21.65×10^-24 cm³; (16)Surface Tension: 50 dyne/cm; (17)Enthalpy of Vaporization: 62.93 kJ/mol; (18)Vapour Pressure: 1.51E-05 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 196.0558; (21)MonoIsotopic Mass: 196.0558; (22)Topological Polar Surface Area: 62.6; (23)Heavy Atom Count: 13; (24)Complexity: 153.

Preparation of 3-(Benzylthio)propionic acid: It can be prepared by dithiocarbonic acid S,S'-dibenzyl ester and acrylic acid. This reaction will need reagent 30percent aq. KOH at the temperature of 25 - 90 °C. The reaction time is 20 min. And the yield is about 98%.

Uses of 3-(Benzylthio)propionic acid: It can be used to produce 3-phenylmethanesulfinyl-propionic acid. This reaction will need reagent aqueous NaOH and aqueous H₂O₂.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(O)CCSCc1ccccc1;
(2)InChI: InChI=1/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12);
(3)InChIKey: NDBNSZKHDMXOJE-UHFFFAOYAU;
(4)Std. InChI: InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12);
(5)Std. InChIKey: NDBNSZKHDMXOJE-UHFFFAOYSA-N