2-(propan-2-ylsulfanyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 812056
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1c(nc(nc1)SC(C)C)C=O
• Canonical SMILES: O=Cc1ccnc(n1)SC(C)C
• InChI: InChI=1S/C8H10N2OS/c1-6(2)12-8-9-4-3-7(5-11)10-8/h3-6H,1-2H3
• InChIKey: APCPUTOYVGLCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(isopropylsulfanyl)pyrimidine-4-carbaldehyde
• Synonyms: 2-ISOPROPYLSULFANYL-PYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885275-17-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3096077
• LogD (pH = 7.4): 2.309611
• Log P: 2.309611
• Molar Refractivity: 50.8918 cm^3
• Polarizability: 19.048872 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%