Propanoic acid,3-amino-3-thioxo-, methyl ester (689-09-8)

The CAS register number of Methyl 3-amino-3-thioxopropanoate is 689-09-8. It also can be called as Propanoic acid, 3-amino-3-thioxo-, methyl ester and the IUPAC name about this chemical is methyl 3-amino-3-sulfanylidenepropanoate. The molecular formula about this chemical is C₄H₇NO₂S and the molecular weight is 133.17.

Physical properties about Methyl 3-amino-3-thioxopropanoate are: (1)ACD/LogP: -0.16; (2)ACD/LogD (pH 5.5): -0.16; (3)ACD/LogD (pH 7.4): -0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.5; (7)ACD/KOC (pH 7.4): 19.5; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 61.63Ų; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 33.17 cm³; (14)Molar Volume: 106.7 cm³; (15)Polarizability: 13.15x10^-24cm³; (16)Surface Tension: 55.7 dyne/cm; (17)Enthalpy of Vaporization: 45.83 kJ/mol; (18)Boiling Point: 221.8 °C at 760 mmHg; (19)Vapour Pressure: 0.105 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(=S)N
(2)InChI: InChI=1/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
(3)InChIKey: DVXKSWIBOSXJRV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
(5)Std. InChIKey: DVXKSWIBOSXJRV-UHFFFAOYSA-N

The toxicity data is as follows: