2-methanesulfonylpyrimidine

• ChemBase ID: 38352
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(ncccn1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncccn1
• InChI: InChI=1S/C5H6N2O2S/c1-10(8,9)5-6-3-2-4-7-5/h2-4H,1H3
• InChIKey: OIGXNHYFKZCTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpyrimidine
• IUPAC Traditional name: 2-methanesulfonylpyrimidine
• Synonyms: 2-(Methylsulfonyl)pyrimidine; Methyl pyrimidin-2-yl sulphone; 2-(Methylsulphonyl)pyrimidine

Database IDs

• CAS Number: 14161-09-2
• MDL Number: MFCD06795939
• PubChem SID: 161001659
• PubChem CID: 13289225

CALCULATED PROPERTIES

• Log P: -0.43117
• Molar Refractivity: 36.6719 cm^3
• Polarizability: 14.620213 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.070122
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43117
• LogD (pH = 7.4): -0.43117

PROPERTIES

Physical Property

• Melting Point: 72-75°C

Safety Information

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

Product Information

• Purity: 98%