2-(benzylsulfanyl)-6-chloropyrazine

• ChemBase ID: 279521
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: n1c(SCc2ccccc2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)SCc1ccccc1
• InChI: InChI=1S/C11H9ClN2S/c12-10-6-13-7-11(14-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: HOHVCKHYQZOUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-6-chloropyrazine
• IUPAC Traditional name: 2-(benzylsulfanyl)-6-chloropyrazine
• Synonyms: 2-(benzylsulfanyl)-6-chloropyrazine

Database IDs

• MDL Number: MFCD11618568
• PubChem SID: 164335431
• PubChem CID: 43213383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2054925
• LogD (pH = 7.4): 3.2054927
• Log P: 3.2054927
• Molar Refractivity: 65.3445 cm^3
• Polarizability: 24.979603 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%