4-isothiocyanato-1-methylpiperidine

• ChemBase ID: 263203
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: C(=NC1CCN(CC1)C)=S
• Canonical SMILES: CN1CCC(CC1)N=C=S
• InChI: InChI=1S/C7H12N2S/c1-9-4-2-7(3-5-9)8-6-10/h7H,2-5H2,1H3
• InChIKey: AQZKLVVGTLCSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-1-methylpiperidine
• IUPAC Traditional name: 4-isothiocyanato-1-methylpiperidine
• Synonyms: 4-isothiocyanato-1-methylpiperidine

Database IDs

• MDL Number: MFCD12167340
• PubChem SID: 164319113
• PubChem CID: 15718760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7488533
• LogD (pH = 7.4): 0.0081519345
• Log P: 1.0964562
• Molar Refractivity: 46.7802 cm^3
• Polarizability: 18.309185 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 44°C
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%