Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-(Methylthio)pyrimidine-5-carbonitrile |
EINECS | N/A |
CAS No. | 38275-43-3 | Density | 1.302 g/cm3 |
PSA | 74.87000 | LogP | 1.07018 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H5N3S | Boiling Point | 311.355 °C at 760 mmHg |
Molecular Weight | 151.189 | Flash Point | 142.103 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
2-(Methylthio)pyrimidine-5-carbonitrile; |
Article Data | 3 |
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