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CAS No.: | 89937-52-0 |
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Name: | 4-(2-AMINOETHYL)THIOMORPHOLINE 1,1-DIOXIDE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C6H14N2O2S |
Molecular Weight: | 178.255 |
Synonyms: | Thiomorpholine,4-(2-aminoethyl)-, 1,1-dioxide (7CI);2-(1,1-Dioxothiomorpholin-4-yl)ethylamine;N-(2-Aminoethyl)thiomorpholine-1,1-dioxide; |
Density: | 1.226 g/cm3 |
Melting Point: | 92 °C |
Boiling Point: | 372 °C at 760 mmHg |
Flash Point: | 178.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 71.78000 |
LogP: | 0.39450 |
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The 4-Thiomorpholineethanamine,1,1-dioxide, with CAS registry number 89937-52-0, has the systematic name of 2-(1,1-dioxidothiomorpholin-4-yl)ethanamine. Besides this, it is also called 4-(2-Aminoethyl)thiomorpholine 1,1-dioxide. And the chemical formula of this chemical is C6H14N2O2S.
Physical properties of 4-Thiomorpholineethanamine,1,1-dioxide: (1)ACD/LogP: -1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.78; (4)ACD/LogD (pH 7.4): -3.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 49 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 44.1 cm3; (15)Molar Volume: 145.3 cm3; (16)Polarizability: 17.48×10-24cm3; (17)Surface Tension: 45 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 178.8 °C; (20)Enthalpy of Vaporization: 61.91 kJ/mol; (21)Boiling Point: 372 °C at 760 mmHg; (22)Vapour Pressure: 9.92E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S1(=O)CCN(CCN)CC1
(2)InChI: InChI=1/C6H14N2O2S/c7-1-2-8-3-5-11(9,10)6-4-8/h1-7H2
(3)InChIKey: NICIHZYGEQHDPN-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C6H14N2O2S/c7-1-2-8-3-5-11(9,10)6-4-8/h1-7H2
(5)Std. InChIKey: NICIHZYGEQHDPN-UHFFFAOYSA-N