4-iodo-6-methyl-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 15524
• Molecular Formular: C6H7IN2S
• Molecular Mass: 266.10265
• Monoisotopic Mass: 265.93746723
• SMILES: c1(nc(cc(n1)C)I)SC
• Canonical SMILES: CSc1nc(C)cc(n1)I
• InChI: InChI=1S/C6H7IN2S/c1-4-3-5(7)9-6(8-4)10-2/h3H,1-2H3
• InChIKey: SXADYEHFGYLHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-6-methyl-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4-iodo-6-methyl-2-(methylsulfanyl)pyrimidine
• Synonyms: 4-Iodo-6-methyl-2-(methylsulphanyl)pyrimidine; 4-Iodo-6-methyl-2-(methylthio)pyrimidine; 4-Iodo-6-methyl-2-methylthio-pyrimidine

Database IDs

• CAS Number: 16879-42-8
• MDL Number: MFCD00269295
• PubChem SID: 160978831
• PubChem CID: 2736660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4495096
• LogD (pH = 7.4): 2.4496393
• Log P: 2.449641
• Molar Refractivity: 53.0893 cm^3
• Polarizability: 20.529367 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%