6-(thiomorpholin-4-yl)pyridine-3-carbaldehyde

• ChemBase ID: 41489
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: c1(N2CCSCC2)ncc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(nc1)N1CCSCC1
• InChI: InChI=1S/C10H12N2OS/c13-8-9-1-2-10(11-7-9)12-3-5-14-6-4-12/h1-2,7-8H,3-6H2
• InChIKey: GZJMABCZELJASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiomorpholin-4-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(thiomorpholin-4-yl)pyridine-3-carbaldehyde
• Synonyms: 6-(1,4-Thiazinan-4-yl)nicotinaldehyde

Database IDs

• MDL Number: MFCD04973725
• PubChem SID: 162046252
• PubChem CID: 2763981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.380658
• LogD (pH = 7.4): 1.5294356
• Log P: 1.5317359
• Molar Refractivity: 60.5873 cm^3
• Polarizability: 22.164742 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%