2-(Methylthio)pyrimidine-5-carbonitrile supplier

Name
2-METHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE
EINECS
CAS No. 38275-43-3
Article Data3
CAS DataBase
Density 1.302 g/cm³
Solubility
Melting Point
Formula C₆H₅N₃S
Boiling Point 311.355 °C at 760 mmHg
Molecular Weight 151.189
Flash Point 142.103 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 2-(Methylthio)pyrimidine-5-carbonitrile;
PSA 74.87000
LogP 1.07018

2-(Methylthio)pyrimidine-5-carbonitrile Specification

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

Product Name

2-METHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE

2-(Methylthio)pyrimidine-5-carbonitrile Specification

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