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CAS No.: | 5459-10-9 |
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Name: | 3-[(3-AMINO-3-OXOPROPYL)THIO]PROPANAMIDE |
Article Data: | 8 |
Cas Database | |
Molecular Structure: | |
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Formula: | C6H12N2O2S |
Molecular Weight: | 176.239 |
Synonyms: | 3,3'-Thiodipropionamide; |
Density: | 1.231 g/cm3 |
Boiling Point: | 512.7 °C at 760 mmHg |
Flash Point: | 263.9 °C |
PSA: | 111.48000 |
LogP: | 0.87100 |
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The Propanamide, 3, 3'-thiobis-, with the CAS registry number 5459-10-9, is also known as 3, 3'-Thiodipropionamide. This chemical's molecular formula is C6H12N2O2S and molecular weight is 176.24. What's more, its IUPAC name is 3-(3-Amino-3-oxopropyl)sulfanylpropanamide.
Physical properties about Propanamide, 3, 3'-thiobis- are: (1)ACD/LogP: -1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.63; (4)ACD/LogD (pH 7.4): -1.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.1; (8)ACD/KOC (pH 7.4): 3.1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 65.92 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 44.97 cm3; (15)Molar Volume: 143.1 cm3; (16)Polarizability: 17.82×10-24 cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.231 g/cm3; (19)Flash Point: 263.9 °C; (20)Enthalpy of Vaporization: 78.39 kJ/mol; (21)Boiling Point: 512.7 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)CCSCCC(=O)N
(2) InChI: InChI=1/C6H12N2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
(3) InChIKey: GNAYFTGREAJJLY-UHFFFAOYAW