5-(azepane-1-sulfonyl)pyridine-2-thiol

• ChemBase ID: 249336
• Molecular Formular: C11H16N2O2S2
• Molecular Mass: 272.38694
• Monoisotopic Mass: 272.06531976
• SMILES: S(=O)(=O)(c1cnc(S)cc1)N1CCCCCC1
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C11H16N2O2S2/c14-17(15,10-5-6-11(16)12-9-10)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2,(H,12,16)
• InChIKey: ZYZPMALLHYQJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-sulfonyl)pyridine-2-thiol
• IUPAC Traditional name: 5-(azepane-1-sulfonyl)pyridine-2-thiol
• Synonyms: 5-(azepan-1-ylsulfonyl)pyridine-2-thiol

Database IDs

• MDL Number: MFCD06655718
• PubChem SID: 164305246
• PubChem CID: 4962290

CALCULATED PROPERTIES

• Acid pKa: 7.3648214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7858888
• LogD (pH = 7.4): 1.4898803
• Log P: 1.7915558
• Molar Refractivity: 70.9187 cm^3
• Polarizability: 28.103752 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.567

Product Information

• Purity: 95%