2-(butan-2-ylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 307706
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(ncc(cn1)C=O)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)C=O)C
• InChI: InChI=1S/C9H12N2OS/c1-3-7(2)13-9-10-4-8(6-12)5-11-9/h4-7H,3H2,1-2H3
• InChIKey: NPHSORTVIACXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-ylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(sec-butylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(sec-butylthio)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 915920-24-0
• MDL Number: MFCD08752993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1575859
• LogD (pH = 7.4): 2.1575904
• Log P: 2.1575904
• Molar Refractivity: 55.801 cm^3
• Polarizability: 20.883112 Å^3
• Polar Surface Area: 42.85 Å^2