2-(propylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 17338
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(ncc(cn1)C=O)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C=O
• InChI: InChI=1S/C8H10N2OS/c1-2-3-12-8-9-4-7(6-11)5-10-8/h4-6H,2-3H2,1H3
• InChIKey: WIMOKHQOYWCCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(propylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(propylthio)pyrimidine-5-carbaldehyde; 2-Propylsulfanyl-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 876890-33-4
• MDL Number: MFCD07186427
• PubChem SID: 160980645
• PubChem CID: 3160969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8447883
• LogD (pH = 7.4): 1.8447933
• Log P: 1.8447933
• Molar Refractivity: 51.333 cm^3
• Polarizability: 19.044643 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