piperidine; sulfanylformonitrile

• ChemBase ID: 149628
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: C1CCNCC1.C(#N)S
• Canonical SMILES: C1CCCNC1.SC#N
• InChI: InChI=1S/C5H11N.CHNS/c1-2-4-6-5-3-1;2-1-3/h6H,1-5H2;3H
• InChIKey: HHUXWFCTZRENLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine; sulfanylformonitrile
• IUPAC Traditional name: piperidine; thiocyanate ion
• Synonyms: Piperidine thiocyanate; 硫氰酸哌啶

Database IDs

• CAS Number: 22205-64-7
• MDL Number: MFCD00050655
• PubChem SID: 162243791
• PubChem CID: 168031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5751903
• LogD (pH = 7.4): -2.1490471
• Log P: 0.65748763
• Molar Refractivity: 26.8354 cm^3
• Polarizability: 10.75224 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H12N2S