piperidin-1-ium; piperidine-1-carbothioylsulfanide

• ChemBase ID: 111071
• Molecular Formular: C11H22N2S2
• Molecular Mass: 246.43578
• Monoisotopic Mass: 246.12244071
• SMILES: C1CC[NH2+]CC1.[S-]C(=S)N1CCCCC1
• Canonical SMILES: C1CCC[NH2+]C1.[S-]C(=S)N1CCCCC1
• InChI: InChI=1S/C6H11NS2.C5H11N/c8-6(9)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H2,(H,8,9);6H,1-5H2
• InChIKey: PVFZKRMYBKEXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-1-ium; piperidine-1-carbothioylsulfanide
• IUPAC Traditional name: piperidin-1-ium; piperidine-1-carbothioylsulfanide
• Synonyms: PIPERIDINIUM PENTAMETHYLENEDITHIOCARBAMATE

Database IDs

• CAS Number: 98-77-1
• PubChem SID: 162096537
• PubChem CID: 2820349

CALCULATED PROPERTIES

• Acid pKa: 1.9998499
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.0029957
• LogD (pH = 7.4): 1.0012513
• Log P: 2.144211
• Molar Refractivity: 48.4027 cm^3
• Polarizability: 19.016254 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217605

MP Biomedicals Rare Chemical collection