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| CAS No.: | 70156-57-9 |
|---|---|
| Name: | 2-PHENYLTHIOMORPHOLIN-3-ONE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H11NOS |
| Molecular Weight: | 193.269 |
| Synonyms: | 2-phenyl-3-thiomorpholinon;IFLAB-BB F0848-0363;2-PHENYLTHIOMORPHOLIN-3-ONE;AKOS BBS-00000248 |
| Density: | 1.188 g/cm3 |
| Melting Point: | 158℃ |
| Boiling Point: | 432.5 °C at 760 mmHg |
| Flash Point: | 215.4 °C |
| PSA: | 54.40000 |
| LogP: | 1.91950 |
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- Total:14 Page 1 of 1 1
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Specification
This chemical is called 3-Thiomorpholinone, 2-phenyl-, and its systematic name is 2-phenylthiomorpholin-3-one. With the molecular formula of C10H11NOS, its molecular weight is 193.27. The CAS registry number of this chemical is 70156-57-9.
Other characteristics of the 3-Thiomorpholinone, 2-phenyl- can be summarised as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.57; (6)ACD/BCF (pH 7.4): 2.57; (7)ACD/KOC (pH 5.5): 68.47; (8)ACD/KOC (pH 7.4): 68.47; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.61 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 54.53 cm3; (15)Molar Volume: 162.6 cm3; (16)Polarizability: 21.61×10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 215.4 °C; (20)Enthalpy of Vaporization: 68.83 kJ/mol; (21)Boiling Point: 432.5 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-07 mmHg at 25°C.
Production method of this chemical: The 3-Thiomorpholinone, 2-phenyl- could be obtained by the reactants of bromo-phenyl-acetic acid ethyl ester and 2-amino-ethanethiol; hydrochloride. This reaction needs the reagent of K2CO3, and the solvent of ethanol. The yield is 80 %. In addition, this reaction should be taken for 24 hours.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C2NCCSC2c1ccccc1
2.InChI: InChI=1/C10H11NOS/c12-10-9(13-7-6-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
3.InChIKey: GWXBCKSRRQCIEM-UHFFFAOYAV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 4gm/kg (4000mg/kg) | Journal of Medicinal Chemistry. Vol. 6, Pg. 136, 1963. |