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101860-51-9

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Basic Information
CAS No.: 101860-51-9
Name: (R)-3-(4-methoxybenzyl)-4-acetylthiazolidin-2-one
Article Data: 8
Molecular Structure:
Molecular Structure of 101860-51-9 ((R)-3-(4-methoxybenzyl)-4-acetylthiazolidin-2-one)
Formula: C13H15NO3S
Molecular Weight: 265.333
Synonyms: (4R)-4-Acetyl-3-(4-methoxybenzyl)-1,3-thiazolidin-2-one;
Density: 1.267 g/cm3
Boiling Point: 430.4 °C at 760 mmHg
Flash Point: 214.1 °C
PSA: 71.91000
LogP: 2.25950
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Specification

With the CAS registry number 101860-51-9, the systematic name of (R)-3-(4-methoxybenzyl)-4-acetylthiazolidin-2-one is (4R)-4-acetyl-3-(4-methoxybenzyl)-1,3-thiazolidin-2-one. In addition, its molecular formula is C13H15NO3S and molecular weight is 265.08.

The other characteristics of (R)-3-(4-methoxybenzyl)-4-acetylthiazolidin-2-one can be summarized as: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.61; (6)ACD/BCF (pH 7.4): 39.61; (7)ACD/KOC (pH 5.5): 484.54; (8)ACD/KOC (pH 7.4): 484.54; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 71.91 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 70.74 cm3; (15)Molar Volume: 209.3 cm3; (16)Polarizability: 28.04×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.267 g/cm3; (19)Flash Point: 214.1 °C; (20)Enthalpy of Vaporization: 68.59 kJ/mol; (21)Boiling Point: 430.4 °C at 760 mmHg; (22)Vapour Pressure: 1.3E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C([C@H]1N(C(=O)SC1)Cc2ccc(OC)cc2)C
(2)InChI: InChI=1/C13H15NO3S/c1-9(15)12-8-18-13(16)14(12)7-10-3-5-11(17-2)6-4-10/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1
(3)InChIKey: WJKUDHXSJQWMFN-LBPRGKRZBF
(4)Std. InChI: InChI=1S/C13H15NO3S/c1-9(15)12-8-18-13(16)14(12)7-10-3-5-11(17-2)6-4-10/h3-6,12H,7-8H2,1-2H3/t12-/m0/s1
(5)Std. InChIKey: WJKUDHXSJQWMFN-LBPRGKRZSA-N