5-ethynyl-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 814005
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c1(cnc(nc1)SC)C#C
• Canonical SMILES: CSc1ncc(cn1)C#C
• InChI: InChI=1S/C7H6N2S/c1-3-6-4-8-7(10-2)9-5-6/h1,4-5H,2H3
• InChIKey: ZOXFIHJYIJLIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-ethynyl-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-ethynyl-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 87573-81-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5075648
• LogD (pH = 7.4): 1.5075738
• Log P: 1.507574
• Molar Refractivity: 40.5995 cm^3
• Polarizability: 16.031254 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%