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CAS No.: | 38275-43-3 |
---|---|
Name: | 2-METHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C6H5N3S |
Molecular Weight: | 151.189 |
Synonyms: | 2-(Methylthio)pyrimidine-5-carbonitrile; |
Density: | 1.302 g/cm3 |
Boiling Point: | 311.355 °C at 760 mmHg |
Flash Point: | 142.103 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 74.87000 |
LogP: | 1.07018 |
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The systematic name of 2-(Methylthio)pyrimidine-5-carbonitrile is 2-(methylsulfanyl)pyrimidine-5-carbonitrile. With the CAS registry number 38275-43-3, it is also named as 5-Pyrimidinecarbonitrile,2-(methylthio)-. The product's molecular formula is C6H5N3S, and molecular weight is 151.189.
The other characteristics of 2-(Methylthio)pyrimidine-5-carbonitrile can be summarized as: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42; (8)ACD/KOC (pH 7.4): 42; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 74.87 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 39.556 cm3; (15)Molar Volume: 116.078 cm3; (16)Polarizability: 15.681×10-24cm3; (17)Surface Tension: 69.213 dyne/cm; (18)Density: 1.302 g/cm3; (19)Flash Point: 142.103 °C; (20)Enthalpy of Vaporization: 55.226 kJ/mol; (21)Boiling Point: 311.355 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:CSc1ncc(C#N)cn1
(2)InChI:InChI=1/C6H5N3S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,1H3
(3)InChIKey:NCVUCROTSCMJDI-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C6H5N3S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,1H3
(5)Std. InChIKey:NCVUCROTSCMJDI-UHFFFAOYSA-N