4-(6-fluoropyridin-2-yl)-1,4-thiazepane

• ChemBase ID: 239076
• Molecular Formular: C10H13FN2S
• Molecular Mass: 212.2870232
• Monoisotopic Mass: 212.07834765
• SMILES: n1c(N2CCCSCC2)cccc1F
• Canonical SMILES: Fc1cccc(n1)N1CCSCCC1
• InChI: InChI=1S/C10H13FN2S/c11-9-3-1-4-10(12-9)13-5-2-7-14-8-6-13/h1,3-4H,2,5-8H2
• InChIKey: TUTAEVVBNYPNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-fluoropyridin-2-yl)-1,4-thiazepane
• IUPAC Traditional name: 4-(6-fluoropyridin-2-yl)-1,4-thiazepane
• Synonyms: 4-(6-fluoropyridin-2-yl)-1,4-thiazepane

Database IDs

• MDL Number: MFCD14662738
• PubChem SID: 164294986
• PubChem CID: 61423532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5717292
• LogD (pH = 7.4): 2.5717332
• Log P: 2.5717332
• Molar Refractivity: 59.9458 cm^3
• Polarizability: 21.778313 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%