3-(5-bromo-1,3-thiazol-2-yl)-1-methanesulfonylpiperidine

• ChemBase ID: 62741
• Molecular Formular: C9H13BrN2O2S2
• Molecular Mass: 325.24572
• Monoisotopic Mass: 323.96018167
• SMILES: S(=O)(=O)(N1CC(c2sc(cn2)Br)CCC1)C
• Canonical SMILES: Brc1cnc(s1)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C9H13BrN2O2S2/c1-16(13,14)12-4-2-3-7(6-12)9-11-5-8(10)15-9/h5,7H,2-4,6H2,1H3
• InChIKey: IPLGFQBIMOOGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1,3-thiazol-2-yl)-1-methanesulfonylpiperidine
• IUPAC Traditional name: 3-(5-bromo-1,3-thiazol-2-yl)-1-methanesulfonylpiperidine
• Synonyms: 3-(5-Bromo-thiazol-2-yl)-1-methanesulfonyl-piperidine

Database IDs

• MDL Number: MFCD19691566
• PubChem SID: 162028480
• PubChem CID: 66509963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0542911
• LogD (pH = 7.4): 1.0543181
• Log P: 1.0543183
• Molar Refractivity: 65.9343 cm^3
• Polarizability: 26.83266 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false