butyl 2-(methylsulfanyl)pyridine-3-carboxylate

• ChemBase ID: 79047
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: n1c(c(ccc1)C(=O)OCCCC)SC
• Canonical SMILES: CCCCOC(=O)c1cccnc1SC
• InChI: InChI=1S/C11H15NO2S/c1-3-4-8-14-11(13)9-6-5-7-12-10(9)15-2/h5-7H,3-4,8H2,1-2H3
• InChIKey: BIXXSBJVETWIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(methylsulfanyl)pyridine-3-carboxylate
• IUPAC Traditional name: butyl 2-(methylsulfanyl)pyridine-3-carboxylate
• Synonyms: butyl 2-(methylthio)nicotinate

Database IDs

• MDL Number: MFCD00177796
• PubChem SID: 162043810
• PubChem CID: 2774628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3054893
• LogD (pH = 7.4): 3.3056223
• Log P: 3.305624
• Molar Refractivity: 62.8724 cm^3
• Polarizability: 24.282768 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true