2-(benzylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 307707
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: c1(ncc(cn1)C=O)SCc1ccccc1
• Canonical SMILES: O=Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C12H10N2OS/c15-8-11-6-13-12(14-7-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: VLTDTICMHNEHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(benzylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(benzylthio)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 915920-15-9
• MDL Number: MFCD08691653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6899316
• LogD (pH = 7.4): 2.6899362
• Log P: 2.6899362
• Molar Refractivity: 66.673 cm^3
• Polarizability: 24.947386 Å^3
• Polar Surface Area: 42.85 Å^2