sodium piperidine-1-carbothioylsulfanide dihydrate

• ChemBase ID: 120450
• Molecular Formular: C6H14NNaO2S2
• Molecular Mass: 219.30063
• Monoisotopic Mass: 219.03636497
• SMILES: C(=S)(N1CCCCC1)[S-].[Na+].O.O
• Canonical SMILES: [S-]C(=S)N1CCCCC1.O.O.[Na+]
• InChI: InChI=1S/C6H11NS2.Na.2H2O/c8-6(9)7-4-2-1-3-5-7;;;/h1-5H2,(H,8,9);;2*1H2/q;+1;;/p-1
• InChIKey: NXRLQNHUEXNTAU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium piperidine-1-carbothioylsulfanide dihydrate
• IUPAC Traditional name: sodium piperidine-1-carbothioylsulfanide dihydrate
• Synonyms: sodium piperidine-1-carbodithioate dihydrate

Database IDs

• PubChem SID: 162214803
• PubChem CID: 44666492

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

PROPERTIES

Product Information

• Salt Data: Na+, 2 H2O