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CAS No.: | 1198-44-3 |
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Name: | ETHYL 4-OXO-TETRAHYDRO-3-THIOPYRANCARBOXYLATE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H12O3S |
Molecular Weight: | 188.24 |
Synonyms: | Thiopyran-3-carboxylicacid, tetrahydro-4-oxo-, ethyl ester (7CI);Ethyl 2,3,5,6-tetrahydro-4-oxo-4H-thiopyran-3-carboxylate;Ethyl 4-oxo-3,4,5,6-tetrahydro-2H-thiopyran-3-carboxylate;NSC 84522; |
Density: | 1.202 g/cm3 |
Melting Point: | 59 °C |
Boiling Point: | 299.2 °C at 760 mmHg |
Flash Point: | 142.3 °C |
PSA: | 68.67000 |
LogP: | 0.87170 |
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The 2H-Thiopyran-3-carboxylicacid, tetrahydro-4-oxo-, ethyl ester, with its CAS registry number 1198-44-3, has the IUPAC name of ethyl 4-oxothiane-3-carboxylate. With the molecular foumula of C8H12O3S, its formula weight is 188.24. Besides, it belongs to the product categories which include Pharmacetical.
The characteristics of 2H-Thiopyran-3-carboxylicacid, tetrahydro-4-oxo-, ethyl ester are as follows: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 68.67 Å2; (7)Index of Refraction: 1.511; (8)Molar Refractivity: 46.93 cm3; (9)Molar Volume: 156.5 cm3; (10)Polarizability: 18.6×10-24cm3; (11)Surface Tension: 43.4 dyne/cm; (12)Density: 1.202 g/cm3; (13)Flash Point: 142.3 °C; (14)Enthalpy of Vaporization: 53.92 kJ/mol; (15)Boiling Point: 299.2 °C at 760 mmHg; (16)Vapour Pressure: 0.00121 mmHg at 25°C; (17)Exact Mass: 188.050715; (18)MonoIsotopic Mass: 188.050715; (19)Topological Polar Surface Area: 68.7; (20)Heavy Atom Count: 12; (21)Complexity: 191.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCOC(=O)C1CSCCC1=O
(2)InChI: InChI=1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3
(3)InChIKey: FXADJIANKOBZGT-UHFFFAOYSA-N