3,5-bis(methylsulfanyl)pyridine

• ChemBase ID: 290526
• Molecular Formular: C7H9NS2
• Molecular Mass: 171.28306
• Monoisotopic Mass: 171.01764129
• SMILES: CSc1cncc(SC)c1
• Canonical SMILES: CSc1cncc(c1)SC
• InChI: InChI=1S/C7H9NS2/c1-9-6-3-7(10-2)5-8-4-6/h3-5H,1-2H3
• InChIKey: JHIPPVMKHQKIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(methylsulfanyl)pyridine
• IUPAC Traditional name: 3,5-bis(methylsulfanyl)pyridine
• Synonyms: 3,5-Bis(methylthio)pyridine

Database IDs

• CAS Number: 70999-08-5
• PubChem SID: 180676057
• PubChem CID: 12489855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.003307
• LogD (pH = 7.4): 2.0118968
• Log P: 2.0120077
• Molar Refractivity: 49.4189 cm^3
• Polarizability: 19.2097 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%