1-benzyl-4-isothiocyanatopiperidine

• ChemBase ID: 263307
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: C(=NC1CCN(Cc2ccccc2)CC1)=S
• Canonical SMILES: S=C=NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H16N2S/c16-11-14-13-6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
• InChIKey: JFOUWVXAAZNJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-isothiocyanatopiperidine
• IUPAC Traditional name: 1-benzyl-4-isothiocyanatopiperidine
• Synonyms: 1-benzyl-4-isothiocyanatopiperidine

Database IDs

• MDL Number: MFCD11131104
• PubChem SID: 164319217
• PubChem CID: 11806546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09060639
• LogD (pH = 7.4): 1.6523601
• Log P: 2.8209293
• Molar Refractivity: 71.3928 cm^3
• Polarizability: 27.939095 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%