disodium 4-(carbothioato)piperazine-1-carboxylate

• ChemBase ID: 120469
• Molecular Formular: C6H8N2Na2O3S
• Molecular Mass: 234.18386
• Monoisotopic Mass: 234.00510169
• SMILES: C(=S)(N1CCN(C(=O)[O-])CC1)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)N1CCN(CC1)C(=S)[O-].[Na+].[Na+]
• InChI: InChI=1S/C6H10N2O3S.2Na/c9-5(10)7-1-3-8(4-2-7)6(11)12;;/h1-4H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
• InChIKey: ZHEDUHRTEPQLEX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-(carbothioato)piperazine-1-carboxylate
• IUPAC Traditional name: disodium 4-(carbothioato)piperazine-1-carboxylate
• Synonyms: sodium 4-thiocarboxylatopiperazine-1-carboxylate

Database IDs

• PubChem SID: 162214822
• PubChem CID: 2771903

CALCULATED PROPERTIES

• Acid pKa: 3.2181666
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1376073
• LogD (pH = 7.4): -6.083659
• Log P: 0.32774147
• Molar Refractivity: 67.9547 cm^3
• Polarizability: 17.543318 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+