2-(methylsulfanyl)pyrimidine

• ChemBase ID: 64211
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: c1(ncccn1)SC
• Canonical SMILES: CSc1ncccn1
• InChI: InChI=1S/C5H6N2S/c1-8-5-6-3-2-4-7-5/h2-4H,1H3
• InChIKey: FOEMIZSFFWGXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: pyrimidine, 2-(methylthio)-
• Synonyms: 2-(Methylsulphanyl)pyrimidine; 2-(Methylthio)-1,3-diazine; 2-(Methylthio)pyrimidine; 2-Methylthiopyrimidine

Database IDs

• CAS Number: 823-09-6
• MDL Number: MFCD09025802
• PubChem SID: 162029950
• PubChem CID: 522772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.356646
• LogD (pH = 7.4): 1.3567375
• Log P: 1.3567386
• Molar Refractivity: 35.4272 cm^3
• Polarizability: 13.453969 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%