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258530-60-8

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Basic Information
CAS No.: 258530-60-8
Name: 1-Oxide-4-thiomorpholine acetic acid
Molecular Structure:
Molecular Structure of 258530-60-8 (1-Oxide-4-thiomorpholine acetic acid)
Formula: C6H11NO3S
Molecular Weight: 177.22
Synonyms: 4-Thiomorpholineacetic acid, 1-oxide;(1-Oxidothiomorpholin-4-yl)acetic acid;
Density: 1.46 g/cm3
Boiling Point: 442.3 °C at 760 mmHg
Flash Point: 221.3 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26
PSA: 76.82000
LogP: -0.06110
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Specification

The 4-Thiomorpholineaceticacid, 1-oxide with CAS registry number of 258530-60-8 is also known as 1-Oxide-4-thiomorpholine acetic acid. The systematic name is (1-Oxidothiomorpholin-4-yl)acetic acid. In addition, the formula is C6H11NO3S and the molecular weight is 177.22.

Physical properties about 4-Thiomorpholineaceticacid, 1-oxide are: (1)ACD/LogP: -1.42; (2)ACD/LogD (pH 5.5): -3.58; (3)ACD/LogD (pH 7.4): -4.2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 65.82Å2; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 42.18 cm3; (14)Molar Volume: 121.3 cm3; (15)Polarizability: 16.72×10-24cm3; (16)Surface Tension: 79.4 dyne/cm; (17)Density: 1.46 g/cm3; (18)Flash Point: 221.3 °C; (19)Enthalpy of Vaporization: 76.72 kJ/mol; (20)Boiling Point: 442.3 °C at 760 mmHg; (21)Vapour Pressure: 4.63E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=S1CCN(CC(=O)O)CC1
2. InChI: InChI=1/C6H11NO3S/c8-6(9)5-7-1-3-11(10)4-2-7/h1-5H2,(H,8,9)
3. InChIKey: TWWNQWJYPVUSNF-UHFFFAOYAI
4. Std. InChI: InChI=1S/C6H11NO3S/c8-6(9)5-7-1-3-11(10)4-2-7/h1-5H2,(H,8,9)
5. Std. InChIKey: TWWNQWJYPVUSNF-UHFFFAOYSA-N