sodium 5-(2-methylpropyl)-4,6-dioxo-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinan-1-ide

• ChemBase ID: 126287
• Molecular Formular: C11H15N2NaO2S
• Molecular Mass: 262.30377
• Monoisotopic Mass: 262.07519301
• SMILES: [Na+].O=C1NC(=S)[N-]C(=O)C1(CC(C)C)CC=C
• Canonical SMILES: C=CCC1(CC(C)C)C(=O)[N-]C(=S)NC1=O.[Na+]
• InChI: InChI=1S/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
• InChIKey: APSWQQYXFMUODF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(2-methylpropyl)-4,6-dioxo-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinan-1-ide
• IUPAC Traditional name: sodium 5-(2-methylpropyl)-4,6-dioxo-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinan-1-ide
• Synonyms: Buthalital

Database IDs

• CAS Number: 510-90-7
• PubChem SID: 162220626
• PubChem CID: 57515937; 3032320
• Chemspider ID: 2297324
• Wikipedia Title: Buthalital

CALCULATED PROPERTIES

• Acid pKa: 7.1998577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4706469
• LogD (pH = 7.4): 2.0742533
• Log P: 2.479133
• Molar Refractivity: 65.2379 cm^3
• Polarizability: 25.548458 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true