1-(4-isothiocyanatobenzenesulfonyl)-2,6-dimethylpiperidine

• ChemBase ID: 27674
• Molecular Formular: C14H18N2O2S2
• Molecular Mass: 310.43492
• Monoisotopic Mass: 310.08096983
• SMILES: S(=O)(=O)(N1C(CCCC1C)C)c1ccc(N=C=S)cc1
• Canonical SMILES: CC1CCCC(N1S(=O)(=O)c1ccc(cc1)N=C=S)C
• InChI: InChI=1S/C14H18N2O2S2/c1-11-4-3-5-12(2)16(11)20(17,18)14-8-6-13(7-9-14)15-10-19/h6-9,11-12H,3-5H2,1-2H3
• InChIKey: XDYJHECGSLGEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatobenzenesulfonyl)-2,6-dimethylpiperidine
• IUPAC Traditional name: 1-(4-isothiocyanatobenzenesulfonyl)-2,6-dimethylpiperidine
• Synonyms: 1-[(4-Isothiocyanatophenyl)sulfonyl]-2,6-dimethylpiperidine

Database IDs

• MDL Number: MFCD09971947
• PubChem SID: 160990981
• PubChem CID: 25218985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7319696
• LogD (pH = 7.4): 3.73197
• Log P: 3.73197
• Molar Refractivity: 86.0518 cm^3
• Polarizability: 33.45481 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false