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79207-42-4

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Basic Information
CAS No.: 79207-42-4
Name: 4-ALLYL-1LAMBDA6,4-THIAZINANE-1,1-DIONE
Article Data: 2
Molecular Structure:
Molecular Structure of 79207-42-4 (4-ALLYL-1LAMBDA6,4-THIAZINANE-1,1-DIONE)
Formula: C7H13NO2S
Molecular Weight: 175.252
Synonyms: Thiomorpholine, 4-allyl-, 1,1-dioxide (7CI);Thiomorpholine,4-(2-propenyl)-, 1,1-dioxide (9CI);
Density: 1.143 g/cm3
Melting Point: 97-98 °C
Boiling Point: 319.8 °C at 760 mmHg
Flash Point: 147.2 °C
Hazard Symbols: IrritantXi
Risk Codes:  C:Corrosive;
">  C:Corrosive;
PSA: 45.76000
LogP: 0.92150
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Specification

The Thiomorpholine,4-(2-propen-1-yl)-, 1,1-dioxide is an organic compound with the formula C7H13NO2S. The systematic name of this chemical is 4-prop-2-en-1-ylthiomorpholine 1,1-dioxide. With the CAS registry number 79207-42-4, it is also named as 4-Allylthiomorpholine 1,1-dioxide.

Physical properties about Thiomorpholine,4-(2-propen-1-yl)-, 1,1-dioxide are: (1)ACD/LogP: -0.25; (2)ACD/LogD (pH 5.5): -0.43; (3)ACD/LogD (pH 7.4): -0.25; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.39; (7)ACD/KOC (pH 7.4): 17.32; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 45.76 Å2; (11)Index of Refraction: 1.497; (12)Molar Refractivity: 44.87 cm3; (13)Molar Volume: 153.2 cm3; (14)Polarizability: 17.79×10-24cm3; (15)Surface Tension: 36.1 dyne/cm; (16)Density: 1.143 g/cm3; (17)Flash Point: 147.2 °C; (18)Enthalpy of Vaporization: 56.14 kJ/mol; (19)Boiling Point: 319.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000331 mmHg at 25°C.

Preparation: this chemical can be prepared by thiomorpholine 1,1-dioxide and 3-chloro-propene. This reaction will need reagent triethylamine and solvent ethanol. The reaction time is 3 days by heating. The yield is about 36%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S1(=O)CCN(C\C=C)CC1
(2)InChI: InChI=1/C7H13NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h2H,1,3-7H2
(3)InChIKey: FBDCRTGBUXDMGK-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H13NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h2H,1,3-7H2
(5)Std. InChIKey: FBDCRTGBUXDMGK-UHFFFAOYSA-N