2H-Thiopyran-3-carboxylicacid, tetrahydro-4-oxo-, ethyl ester supplier

Name
ETHYL 4-OXO-TETRAHYDRO-3-THIOPYRANCARBOXYLATE
EINECS
CAS No. 1198-44-3
Article Data3
CAS DataBase
Density 1.202 g/cm³
Solubility
Melting Point 59 °C
Formula C₈H₁₂O₃S
Boiling Point 299.2 °C at 760 mmHg
Molecular Weight 188.24
Flash Point 142.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 68.67000
LogP 0.87170

2H-Thiopyran-3-carboxylicacid, tetrahydro-4-oxo-, ethyl ester Specification

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

Product Name

ETHYL 4-OXO-TETRAHYDRO-3-THIOPYRANCARBOXYLATE

2H-Thiopyran-3-carboxylicacid, tetrahydro-4-oxo-, ethyl ester Specification

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