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CAS No.: | 113544-16-4 |
---|---|
Name: | 2-Methylthio-6-phenyl-4H-thiopyran-4-one |
Molecular Structure: | |
Formula: | C12H10OS2 |
Molecular Weight: | 234.343 |
Synonyms: | 2-(Methylsulfanyl)-6-phenyl-4H-thiopyran-4-one; |
Density: | 1.29 g/cm3 |
Boiling Point: | 390.1 °C at 760 mmHg |
Flash Point: | 173.7 °C |
PSA: | 70.61000 |
LogP: | 3.49720 |
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The 4H-Thiopyran-4-one,2-(methylthio)-6-phenyl-, with the CAS registry number of 113544-16-4, is also known as 2-(Methylsulfanyl)-6-phenyl-4H-thiopyran-4-one. Its molecular formula is C12H10OS2 and molecular weight is 234.3372. What's more, its IUPAC name is 2-Methylsulfanyl-6-phenylthiopyran-4-one.
Physical properties about the 4H-Thiopyran-4-one,2-(methylthio)-6-phenyl- are: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 4.23; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 67.67 Å2; (9)Index of Refraction: 1.672; (10)Molar Refractivity: 68 cm3; (11)Molar Volume: 181.4 cm3; (12)Surface Tension: 54.1 dyne/cm; (13)Density: 1.29 g/cm3; (14)Flash Point: 173.7 °C; (15)Enthalpy of Vaporization: 63.95 kJ/mol; (16)Boiling Point: 390.1 °C at 760 mmHg; (17)Vapour Pressure: 2.72E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1/C=C(\SC(/SC)=C/1)c2ccccc2
(2) InChI: InChI=1/C12H10OS2/c1-14-12-8-10(13)7-11(15-12)9-5-3-2-4-6-9/h2-8H,1H3
(3) InChIKey: IETMKYFYBRQFCW-UHFFFAOYAM