2-(pyridin-3-yl)thiomorpholine

• ChemBase ID: 76237
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: S1C(c2cnccc2)CNCC1
• Canonical SMILES: C1CSC(CN1)c1cccnc1
• InChI: InChI=1S/C9H12N2S/c1-2-8(6-10-3-1)9-7-11-4-5-12-9/h1-3,6,9,11H,4-5,7H2
• InChIKey: BMYYUGOVEFECNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)thiomorpholine
• IUPAC Traditional name: 2-(pyridin-3-yl)thiomorpholine
• Synonyms: 3-(Thiomorpholin-2-yl)pyridine; 2-(Pyridin-3-yl)thiomorpholine

Database IDs

• MDL Number: MFCD03840037
• PubChem SID: 162041144
• PubChem CID: 3862075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2912421
• LogD (pH = 7.4): -0.7653584
• Log P: 0.70902383
• Molar Refractivity: 52.1516 cm^3
• Polarizability: 20.660355 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold