2-(butylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 307705
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(ncc(cn1)C=O)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)C=O
• InChI: InChI=1S/C9H12N2OS/c1-2-3-4-13-9-10-5-8(7-12)6-11-9/h5-7H,2-4H2,1H3
• InChIKey: YCJOTWCAJTZPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-13-7
• MDL Number: MFCD08691652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.289357
• LogD (pH = 7.4): 2.289362
• Log P: 2.289362
• Molar Refractivity: 55.934 cm^3
• Polarizability: 20.882591 Å^3
• Polar Surface Area: 42.85 Å^2