sodium (cyclohexylcarbamothioyl)sulfanide

• ChemBase ID: 122856
• Molecular Formular: C7H12NNaS2
• Molecular Mass: 197.29665
• Monoisotopic Mass: 197.03088567
• SMILES: C(=S)([S-])NC1CCCCC1.[Na+]
• Canonical SMILES: [S-]C(=S)NC1CCCCC1.[Na+]
• InChI: InChI=1S/C7H13NS2.Na/c9-7(10)8-6-4-2-1-3-5-6;/h6H,1-5H2,(H2,8,9,10);/q;+1/p-1
• InChIKey: RJAXVDQEAVACNL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (cyclohexylcarbamothioyl)sulfanide
• IUPAC Traditional name: sodium (cyclohexylcarbamothioyl)sulfanide
• Synonyms: sodium cyclohexylcarbamodithioate

Database IDs

• PubChem SID: 162217209
• PubChem CID: 23686077

CALCULATED PROPERTIES

• Acid pKa: 2.0320747
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.7283602
• LogD (pH = 7.4): 1.7264817
• Log P: 2.8694394
• Molar Refractivity: 52.3782 cm^3
• Polarizability: 20.861963 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+