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Basic Information
CAS No.: 66698-66-6
Name: 6-(TERT-BUTYL)-2-THIOXO-2,3-DIHYDRO-4(1H)-PYRIMIDINONE
Molecular Structure:
Molecular Structure of 66698-66-6 (6-(TERT-BUTYL)-2-THIOXO-2,3-DIHYDRO-4(1H)-PYRIMIDINONE)
Formula: C8H12N2OS
Molecular Weight: 184.262
Synonyms: 6-Tert-butyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one;
Density: 1.19 g/cm3
Melting Point: 176-178 °C
PSA: 80.74000
LogP: 1.73000
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Specification

The 2-Sulfanylidene-6-tert-butyl-1H-pyrimidin-4-one is an organic compound with the formula C8H12N2OS. The systematic name of this chemical is 6-Tert-butyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one. With the CAS registry number 66698-66-6, it is also named as 4(3H)-Pyrimidinone, 6-(1,1-dimethylethyl)-2-mercapto-. Besides, its molecular weight is 184.2587.

The physical properties of 2-Sulfanylidene-6-tert-butyl-1H-pyrimidin-4-one are: (1)ACD/LogP: 1.54; (2)ACD/LogD (pH 5.5): 1.54; (3)ACD/LogD (pH 7.4): 1.48; (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: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 55.64 Å2; (12)Index of Refraction: 1.58; (13)Molar Refractivity: 51.25 cm3; (14)Molar Volume: 153.8 cm3; (15)Polarizability: 20.32×10-24 cm3; (16)Surface Tension: 50 dyne/cm; (17)Density: 1.19 g/cm3.

 You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N/C(=C\C(=O)N1)C(C)(C)C
(2)InChI: InChI=1/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
(3)InChIKey: CRAATBUZPWCJAK-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
(5)Std. InChIKey: CRAATBUZPWCJAK-UHFFFAOYSA-N