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CAS No.: | 13621-50-6 |
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Name: | Ethyl 3-amino-3-thioxopropanoate |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C5H9NO2S |
Molecular Weight: | 147.198 |
Synonyms: | Malonamicacid, 3-thio-, ethyl ester (6CI,8CI);(Ethoxycarbonyl)thioacetamide;Ethyl3-amino-3-thioxopropanoate;Ethyl thiocarbamoylacetate;Thiocarbamoylaceticacid ethyl ester;a-Ethoxycarbonylthioacetamide; |
Density: | 1.194 g/cm3 |
Melting Point: | 78-79℃ |
Boiling Point: | 232.6 °C at 760 mmHg |
Flash Point: | 94.5 °C |
PSA: | 84.41000 |
LogP: | 0.92600 |
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The Ethyl 3-amino-3-thioxopropanoate is an organic compound with the formula C5H9NO2S. The IUPAC name of this chemical is ethyl 3-amino-3-sulfanylidenepropanoate. With the CAS registry number 13621-50-6, it is also named as Ethyl 3-amino-3-thioxopropanoate.
Physical properties about Ethyl 3-amino-3-thioxopropanoate are: (1)ACD/LogP: 0.37; (2)ACD/LogD (pH 5.5): 0.37; (3)ACD/LogD (pH 7.4): 0.37; (4)ACD/BCF (pH 5.5): 1.13; (5)ACD/BCF (pH 7.4): 1.13; (6)ACD/KOC (pH 5.5): 37.94; (7)ACD/KOC (pH 7.4): 37.94; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 61.63 Å2; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 37.81 cm3; (14)Molar Volume: 123.2 cm3; (15)Polarizability: 14.99×10-24cm3; (16)Surface Tension: 52.3 dyne/cm; (17)Density: 1.194 g/cm3; (18)Flash Point: 94.5 °C; (19)Enthalpy of Vaporization: 46.93 kJ/mol; (20)Boiling Point: 232.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0586 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(=S)N
(2)InChI: InChI=1/C5H9NO2S/c1-2-8-5(7)3-4(6)9/h2-3H2,1H3,(H2,6,9)
(3)InChIKey: IBHOWDPRDYMIMO-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C5H9NO2S/c1-2-8-5(7)3-4(6)9/h2-3H2,1H3,(H2,6,9)
(5)Std. InChIKey: IBHOWDPRDYMIMO-UHFFFAOYSA-N