4-(benzylsulfanyl)-6-chloropyrimidine

• ChemBase ID: 271539
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: n1c(cc(nc1)Cl)SCc1ccccc1
• Canonical SMILES: Clc1ncnc(c1)SCc1ccccc1
• InChI: InChI=1S/C11H9ClN2S/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: RTJMTMHZRUDVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)-6-chloropyrimidine
• IUPAC Traditional name: 4-(benzylsulfanyl)-6-chloropyrimidine
• Synonyms: 4-(benzylsulfanyl)-6-chloropyrimidine

Database IDs

• MDL Number: MFCD14587683
• PubChem SID: 164327449
• PubChem CID: 22227763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7173038
• LogD (pH = 7.4): 3.7173269
• Log P: 3.717327
• Molar Refractivity: 66.3226 cm^3
• Polarizability: 24.966854 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%