5-(morpholine-4-sulfonyl)pyridine-2-thiol

• ChemBase ID: 248734
• Molecular Formular: C9H12N2O3S2
• Molecular Mass: 260.33318
• Monoisotopic Mass: 260.02893425
• SMILES: S(=O)(=O)(N1CCOCC1)c1cnc(S)cc1
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C9H12N2O3S2/c12-16(13,11-3-5-14-6-4-11)8-1-2-9(15)10-7-8/h1-2,7H,3-6H2,(H,10,15)
• InChIKey: VCNXVLIMLQVVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)pyridine-2-thiol
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)pyridine-2-thiol
• Synonyms: 5-(morpholin-4-ylsulfonyl)pyridine-2-thiol

Database IDs

• MDL Number: MFCD06655568
• PubChem SID: 164304644
• PubChem CID: 4962134

CALCULATED PROPERTIES

• Acid pKa: 7.1494074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26885638
• LogD (pH = 7.4): -0.13797845
• Log P: 0.27812055
• Molar Refractivity: 63.2502 cm^3
• Polarizability: 25.170086 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%