2-chloro-6-(ethylsulfanyl)pyrazine

• ChemBase ID: 265733
• Molecular Formular: C6H7ClN2S
• Molecular Mass: 174.65118
• Monoisotopic Mass: 174.00184691
• SMILES: n1c(SCC)cncc1Cl
• Canonical SMILES: CCSc1cncc(n1)Cl
• InChI: InChI=1S/C6H7ClN2S/c1-2-10-6-4-8-3-5(7)9-6/h3-4H,2H2,1H3
• InChIKey: OVGWHOVGCDJWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(ethylsulfanyl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(ethylsulfanyl)pyrazine
• Synonyms: 2-chloro-6-(ethylsulfanyl)pyrazine

Database IDs

• MDL Number: MFCD11622021
• PubChem SID: 164321643
• PubChem CID: 22726822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8378272
• LogD (pH = 7.4): 1.8378274
• Log P: 1.8378274
• Molar Refractivity: 45.4805 cm^3
• Polarizability: 17.252047 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.171

Product Information

• Purity: 95%