| Specification: |
This chemical is called 2-[[(5-Oxo-5H-thiazolo[3,2-a]pyrimidin-7-yl)methyl]thio]acetic acid. With the molecular formula of C9H8N2O3S2, its molecular weight is 256.30. The CAS registry number of this chemical is 946666-76-8.
Other characteristics of the 2-[[(5-Oxo-5H-thiazolo[3,2-a]pyrimidin-7-yl)methyl]thio]acetic acid can be summarised as followings: (1)# of Rule of 5 Violations: 0 ; (2)#H bond acceptors: 5; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 120.57 Å2; (6)Index of Refraction: 1.753; (7)Molar Refractivity: 64.11 cm3; (8)Molar Volume: 156.8 cm3; (9)Polarizability: 25.41×10-24cm3; (10)Surface Tension: 75.3 dyne/cm; (11)Density: 1.63 g/cm3; (12)Flash Point: 238.8 °C; (13)Enthalpy of Vaporization: 80.41 kJ/mol; (14)Boiling Point: 471.3 °C at 760 mmHg; (15)Vapour Pressure: 3.5E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1csc2n1c(=O)cc(n2)CSCC(=O)O
(2)InChI: InChI=1/C9H8N2O3S2/c12-7-3-6(4-15-5-8(13)14)10-9-11(7)1-2-16-9/h1-3H,4-5H2,(H,13,14)
(3)InChIKey: YBLIDSVDNAXNKL-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H8N2O3S2/c12-7-3-6(4-15-5-8(13)14)10-9-11(7)1-2-16-9/h1-3H,4-5H2,(H,13,14)
(5)Std. InChIKey: YBLIDSVDNAXNKL-UHFFFAOYSA-N
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