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174493-15-3

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Basic Information
CAS No.: 174493-15-3
Name: Propanedinitrile, 2-[2-[4-(1-methylethyl)phenyl]-1,1-dioxido-6-phenyl-4H-thiopyran-4-ylidene]-
Molecular Structure:
Molecular Structure of 174493-15-3 (Propanedinitrile, 2-[2-[4-(1-methylethyl)phenyl]-1,1-dioxido-6-phenyl-4H-thiopyran-4-ylidene]-)
Formula: C23H18N2O2S
Molecular Weight: 386.47
Synonyms: Propanedinitrile,[2-[4-(1-methylethyl)phenyl]-1,1-dioxido-6-phenyl-4H-thiopyran-4-ylidene]-(9CI);ST 917;SynTec ST 917;
Density: 1.277 g/cm3
Boiling Point: 558.988 °C at 760 mmHg
Flash Point: 291.866 °C
PSA: 90.10000
LogP: 6.04496
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    2-(2-(4-ISOPROPYLPHENYL)-1,1-DIOXIDO-6-PHENYL-4H-THIOPYRAN-4-YLIDENE)MALONONITRILE

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Specification

The 2-[2-[4-(1-Methylethyl)phenyl]-1,1-dioxido-6-phenyl-4H-thiopyran-4-ylidene]propanedinitrile is an organic compound with the formula C23H18N2O2S. The systematic name of this chemical is {1,1-dioxido-2-phenyl-6-[4-(propan-2-yl)phenyl]-4H-thiopyran-4-ylidene}propanedinitrile. With the CAS registry number 174493-15-3, it is also named as Propanedinitrile,2-[2-[4-(1-methylethyl)phenyl]-1,1-dioxido-6-phenyl-4H-thiopyran-4-ylidene]-. The product's category is API Intermediates.

Physical properties about 2-[2-[4-(1-Methylethyl)phenyl]-1,1-dioxido-6-phenyl-4H-thiopyran-4-ylidene]propanedinitrile are: ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 1588; (6)ACD/BCF (pH 7.4): 1588; (7)ACD/KOC (pH 5.5): 6804; (8)ACD/KOC (pH 7.4): 6804; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 90.1 Å2; (12)Index of Refraction: 1.631; (13)Molar Refractivity: 107.851 cm3; (14)Molar Volume: 302.691 cm3; (15)Polarizability: 42.755×10-24cm3; (16)Surface Tension: 56.867 dyne/cm; (17)Density: 1.277 g/cm3; (18)Flash Point: 291.866 °C; (19)Enthalpy of Vaporization: 84.12 kJ/mol; (20)Boiling Point: 558.988 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S2(=O)C(=C/C(C=C2\c1ccc(cc1)C(C)C)=C(/C#N)C#N)\c3ccccc3
(2)InChI: InChI=1/C23H18N2O2S/c1-16(2)17-8-10-19(11-9-17)23-13-20(21(14-24)15-25)12-22(28(23,26)27)18-6-4-3-5-7-18/h3-13,16H,1-2H3
(3)InChIKey: CTBKGMNACWFLGL-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C23H18N2O2S/c1-16(2)17-8-10-19(11-9-17)23-13-20(21(14-24)15-25)12-22(28(23,26)27)18-6-4-3-5-7-18/h3-13,16H,1-2H3
(5)Std. InChIKey: CTBKGMNACWFLGL-UHFFFAOYSA-N