2-(methylsulfanyl)-5-phenylpyrimidine

• ChemBase ID: 42074
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: c1(ncc(cn1)c1ccccc1)SC
• Canonical SMILES: CSc1ncc(cn1)c1ccccc1
• InChI: InChI=1S/C11H10N2S/c1-14-11-12-7-10(8-13-11)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: XWLUWHOSZCALLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-phenylpyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-phenylpyrimidine
• Synonyms: 2-(Methylsulfanyl)-5-phenylpyrimidine

Database IDs

• CAS Number: 31408-20-5
• MDL Number: MFCD00204407
• PubChem SID: 162046837
• PubChem CID: 608704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.003925
• LogD (pH = 7.4): 3.0039635
• Log P: 3.003964
• Molar Refractivity: 60.5634 cm^3
• Polarizability: 24.472836 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%