3-(methylsulfanyl)pyridine

• ChemBase ID: 259477
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: n1cc(SC)ccc1
• Canonical SMILES: CSc1cccnc1
• InChI: InChI=1S/C6H7NS/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
• InChIKey: AULOGPOZBOCNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-(methylsulfanyl)pyridine
• Synonyms: 3-(methylsulfanyl)pyridine

Database IDs

• MDL Number: MFCD17014780
• PubChem SID: 164315387
• PubChem CID: 140425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.346866
• LogD (pH = 7.4): 1.3833007
• Log P: 1.3837905
• Molar Refractivity: 36.66 cm^3
• Polarizability: 14.323376 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%