2-[(2-methylpropyl)sulfanyl]pyrimidine-5-carbaldehyde

• ChemBase ID: 18215
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(ncc(cn1)C=O)SCC(C)C
• Canonical SMILES: O=Cc1cnc(nc1)SCC(C)C
• InChI: InChI=1S/C9H12N2OS/c1-7(2)6-13-9-10-3-8(5-12)4-11-9/h3-5,7H,6H2,1-2H3
• InChIKey: SOKKVDAOKZVIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)sulfanyl]pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-[(2-methylpropyl)sulfanyl]pyrimidine-5-carbaldehyde
• Synonyms: 2-Isobutylsulfanyl-pyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD07801184
• PubChem SID: 160981522
• PubChem CID: 6484669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2097611
• LogD (pH = 7.4): 2.2097661
• Log P: 2.2097661
• Molar Refractivity: 55.8046 cm^3
• Polarizability: 20.882635 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false