3-(pyridin-3-yl)thiomorpholine

• ChemBase ID: 76241
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N1C(c2cnccc2)CSCC1
• Canonical SMILES: C1CNC(CS1)c1cccnc1
• InChI: InChI=1S/C9H12N2S/c1-2-8(6-10-3-1)9-7-12-5-4-11-9/h1-3,6,9,11H,4-5,7H2
• InChIKey: VMUCLRLJLVBTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)thiomorpholine
• IUPAC Traditional name: 3-(pyridin-3-yl)thiomorpholine
• Synonyms: 3-pyridin-3-yl thiomorpholine

Database IDs

• MDL Number: MFCD03002054
• PubChem SID: 162041148
• PubChem CID: 3873279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9600264
• LogD (pH = 7.4): -0.2476165
• Log P: 0.7348481
• Molar Refractivity: 52.1794 cm^3
• Polarizability: 20.65734 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true