Acetic acid,2-[(cyanomethyl)thio]- (55817-29-3)

The 2-(Cyanomethylthio)acetic acid with cas registry number of 55817-29-3, belongs to the following product categories: (1)Pharmaceutical Intermediates; (2)(intermediate of cefmetazole). It has the systematic name of [(cyanomethyl)sulfanyl]acetic acid. And it is also named acetic acid, 2-[(cyanomethyl)thio]-.

Physical properties about this chemical are: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 86.39 Å²; (11)Index of Refraction: 1.535; (12)Molar Refractivity: 30.056 cm³; (13)Molar Volume: 96.54 cm³; (14)Polarizability: 11.915×10^-24cm³; (15)Surface Tension: 63.052 dyne/cm; (16)Enthalpy of Vaporization: 62.818 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CSCC#N;
(2)InChI: InChI=1/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7);
(3)InChIKey: JRRFRAHROZUYJH-UHFFFAOYAX;
(4)Std. InChI: InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7);
(5)Std. InChIKey: JRRFRAHROZUYJH-UHFFFAOYSA-N