8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 53420
• Molecular Formular: C13H13ClF3N3OS
• Molecular Mass: 351.7750296
• Monoisotopic Mass: 351.04199539
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCC2(NC(=O)CS2)CC1
• Canonical SMILES: O=C1CSC2(N1)CCN(CC2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3N3OS/c14-9-5-8(13(15,16)17)6-18-11(9)20-3-1-12(2-4-20)19-10(21)7-22-12/h5-6H,1-4,7H2,(H,19,21)
• InChIKey: IAMTVNIHOIPSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

Database IDs

• MDL Number: MFCD17167322
• PubChem SID: 162058183
• PubChem CID: 51000260

CALCULATED PROPERTIES

• Acid pKa: 9.746144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0171754
• LogD (pH = 7.4): 3.0200245
• Log P: 3.021813
• Molar Refractivity: 79.2539 cm^3
• Polarizability: 29.496895 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 209 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%