sodium pyrrolidine-1-carbothioylsulfanide

• ChemBase ID: 124695
• Molecular Formular: C5H8NNaS2
• Molecular Mass: 169.24349
• Monoisotopic Mass: 168.99958554
• SMILES: C(=S)(N1CCCC1)[S-].[Na+]
• Canonical SMILES: [S-]C(=S)N1CCCC1.[Na+]
• InChI: InChI=1S/C5H9NS2.Na/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);/q;+1/p-1
• InChIKey: KAPVVZCIKRASLC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pyrrolidine-1-carbothioylsulfanide
• IUPAC Traditional name: sodium pyrrolidine-1-carbothioylsulfanide
• Synonyms: sodium pyrrolidine-1-carbodithioate

Database IDs

• PubChem SID: 162219048
• PubChem CID: 3538605

CALCULATED PROPERTIES

• Acid pKa: 1.9998468
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.55842704
• LogD (pH = 7.4): 0.55668265
• Log P: 1.6996423
• Molar Refractivity: 43.8017 cm^3
• Polarizability: 17.16971 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+