1-(4-isothiocyanatobenzenesulfonyl)-3,5-dimethylpiperidine

• ChemBase ID: 27683
• Molecular Formular: C14H18N2O2S2
• Molecular Mass: 310.43492
• Monoisotopic Mass: 310.08096983
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(N=C=S)cc1
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C14H18N2O2S2/c1-11-7-12(2)9-16(8-11)20(17,18)14-5-3-13(4-6-14)15-10-19/h3-6,11-12H,7-9H2,1-2H3
• InChIKey: QICQGBDHPDLART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatobenzenesulfonyl)-3,5-dimethylpiperidine
• IUPAC Traditional name: 1-(4-isothiocyanatobenzenesulfonyl)-3,5-dimethylpiperidine
• Synonyms: 1-[(4-Isothiocyanatophenyl)sulfonyl]-3,5-dimethylpiperidine

Database IDs

• MDL Number: MFCD09971951
• PubChem SID: 160990990
• PubChem CID: 25218988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6287653
• LogD (pH = 7.4): 3.6287658
• Log P: 3.6287658
• Molar Refractivity: 86.1574 cm^3
• Polarizability: 33.45486 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