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CAS No.: | 347146-27-4 |
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Name: | 2-[(PHENYLMETHYL)THIO]-PYRIDINE-4-CARBOXAMIDE |
Molecular Structure: | |
Formula: | C13H12N2OS |
Molecular Weight: | 244.31 |
Synonyms: | 4-Pyridinecarboxamide, 2-[(phenylmethyl)thio]-; |
Density: | 1.28 g/cm3 |
Boiling Point: | 447 °C at 760 mmHg |
Flash Point: | 224.2 °C |
PSA: | 81.28000 |
LogP: | 3.17310 |
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The 2-(Benzylsulfanyl)isonicotinamide, with the CAS registry number 347146-27-4, is also known as 4-Pyridinecarboxamide, 2-[(phenylmethyl)thio]-. This chemical's molecular formula is C13H12N2OS and molecular weight is 244.31. What's more, its systematic name is 2-(Benzylsulfanyl)pyridine-4-carboxamide
Physical properties about 2-(Benzylsulfanyl)isonicotinamide are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.69; (6)ACD/BCF (pH 7.4): 15.69; (7)ACD/KOC (pH 5.5): 249.72; (8)ACD/KOC (pH 7.4): 249.75; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.5 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 70.26 cm3; (15)Molar Volume: 190.5 cm3; (16)Polarizability: 27.85×10-24 cm3; (17)Surface Tension: 63.8 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 224.2 °C; (20)Enthalpy of Vaporization: 70.53 kJ/mol; (21)Boiling Point: 447 °C at 760 mmHg; (22)Vapour Pressure: 3.48E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c2ccnc(SCc1ccccc1)c2)N
(2) InChI: InChI=1/C13H12N2OS/c14-13(16)11-6-7-15-12(8-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,16)
(3) InChIKey: OZGBSJBGQSMJOR-UHFFFAOYAZ