4-(benzylsulfanyl)-2-chloropyrimidine

• ChemBase ID: 238929
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: n1c(nccc1SCc1ccccc1)Cl
• Canonical SMILES: Clc1nccc(n1)SCc1ccccc1
• InChI: InChI=1S/C11H9ClN2S/c12-11-13-7-6-10(14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: AOOLBLVIGVQUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)-2-chloropyrimidine
• IUPAC Traditional name: 4-(benzylsulfanyl)-2-chloropyrimidine
• Synonyms: 4-(benzylsulfanyl)-2-chloropyrimidine

Database IDs

• MDL Number: MFCD16662239
• PubChem SID: 164294839
• PubChem CID: 51033897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8016555
• LogD (pH = 7.4): 3.8016555
• Log P: 3.8016555
• Molar Refractivity: 65.9551 cm^3
• Polarizability: 25.029112 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%