4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 68382
• Molecular Formular: C6H3Cl2N3S
• Molecular Mass: 220.07912
• Monoisotopic Mass: 218.94247347
• SMILES: c1(nc(c(c(n1)Cl)C#N)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)C#N
• InChI: InChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3
• InChIKey: GLOOTGZVAHKTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4,6-Dichloro-2-methylsulfanyl-pyrimidine-5-carbonitrile; 4,6-Dichloro-2-(methylthio)-pyrimidine-5-carbonitrile; 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 33097-13-1
• MDL Number: MFCD00474490
• PubChem SID: 162034113
• PubChem CID: 4201620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8612785
• LogD (pH = 7.4): 2.8612785
• Log P: 2.8612785
• Molar Refractivity: 52.881 cm^3
• Polarizability: 19.33545 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Solid
• Melting Point: 103-105°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%