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6299-22-5

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Basic Information
CAS No.: 6299-22-5
Name: 4-[(2-chlorophenyl)methylsulfanyl]-3H-pyrimidin-2-one
Molecular Structure:
Molecular Structure of 6299-22-5 (4-[(2-chlorophenyl)methylsulfanyl]-3H-pyrimidin-2-one)
Formula: C11H9ClN2OS
Molecular Weight: 252.724
Synonyms: 2(1H)-Pyrimidinone,4-[[(2-chlorophenyl)methyl]thio]- (9CI);2-Pyrimidinol,4-[(o-chlorobenzyl)thio]- (6CI,8CI);NSC 44555;
Density: 1.37 g/cm3
PSA: 71.05000
LogP: 2.71560
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Specification

The 2(1H)-Pyrimidinone, 6-[[(2-chlorophenyl)methyl]thio]-, with the CAS registry number 6299-22-5, is also known as 6-[(2-Chlorobenzyl)sulfanyl]pyrimidin-2(1H)-one. This chemical's molecular formula is C11H9ClN2OS and molecular weight is 252.72. What's more, its IUPAC name is 6-[(2-Chlorophenyl)methylsulfanyl]-1H-pyrimidin-2-one.

Physical properties about 2(1H)-Pyrimidinone, 6-[[(2-chlorophenyl)methyl]thio]- are: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 57.97 Å2; (7)Index of Refraction: 1.658; (8)Molar Refractivity: 67.51 cm3; (9)Molar Volume: 183.2 cm3; (10)Polarizability: 26.76×10-24 cm3; (11)Surface Tension: 52.4 dyne/cm; (12)Density: 1.37 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2/N=C\C=C(\SCc1ccccc1Cl)N2
(2) InChI: InChI=1/C11H9ClN2OS/c12-9-4-2-1-3-8(9)7-16-10-5-6-13-11(15)14-10/h1-6H,7H2,(H,13,14,15)
(3) InChIKey: QVURUTZKRYAIRJ-UHFFFAOYAE