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| CAS No.: | 849928-19-4 |
|---|---|
| Name: | 1-DIOXIDE-4-THIOMORPHOLINEPROPANOIC ACID |
| Molecular Structure: | |
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| Formula: | C7H13NO4S |
| Molecular Weight: | 207.251 |
| Synonyms: | 3-(1,1-Dioxidothiomorpholin-4-yl)propanoic acid;1-Dioxide-4-thiomorpholinepropanoic acid;4-Thiomorpholinepropanoic acid-1-dioxide; |
| Density: | 1.356 g/cm3 |
| Boiling Point: | 471.9 °C at 760 mmHg |
| Flash Point: | 239.2 °C |
| PSA: | 83.06000 |
| LogP: | 0.21020 |
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Specification
The 4-Thiomorpholinepropanoicacid, 1,1-dioxide with CAS registry number of 849928-19-4 is also known as 1-Dioxide-4-thiomorpholinepropanoic acid. The systematic name is 3-(1,1-Dioxidothiomorpholin-4-yl)propanoic acid. In addition, the formula is C7H13NO4S and the molecular weight is 207.25.
Physical properties about 4-Thiomorpholinepropanoicacid, 1,1-dioxide are: (1)ACD/LogP: -1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.6; (4)ACD/LogD (pH 7.4): -3.96; (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: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.06Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 46.76 cm3; (15)Molar Volume: 152.7 cm3; (16)Polarizability: 18.53×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 239.2 °C; (20)Enthalpy of Vaporization: 80.49 kJ/mol; (21)Boiling Point: 471.9 °C at 760 mmHg; (22)Vapour Pressure: 3.31E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=S1(=O)CCN(CCC(=O)O)CC1
2. InChI: InChI=1/C7H13NO4S/c9-7(10)1-2-8-3-5-13(11,12)6-4-8/h1-6H2,(H,9,10)
3. InChIKey: ZZDGJZCNQLBHJY-UHFFFAOYAH
4. Std. InChI: InChI=1S/C7H13NO4S/c9-7(10)1-2-8-3-5-13(11,12)6-4-8/h1-6H2,(H,9,10)
5. Std. InChIKey: ZZDGJZCNQLBHJY-UHFFFAOYSA-N