4-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 291880
• Molecular Formular: C6H5ClN2OS
• Molecular Mass: 188.6347
• Monoisotopic Mass: 187.98111147
• SMILES: CSc1nc(Cl)c(C=O)cn1
• Canonical SMILES: CSc1ncc(c(n1)Cl)C=O
• InChI: InChI=1S/C6H5ClN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3
• InChIKey: VMNYMIKGYQYJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 4-Chloro-2-(methylthio)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 148256-82-0
• PubChem SID: 180677411
• PubChem CID: 59419386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8934537
• LogD (pH = 7.4): 1.8934627
• Log P: 1.8934628
• Molar Refractivity: 47.8773 cm^3
• Polarizability: 17.38221 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%