sodium [5-(trifluoromethyl)pyrimidin-2-yl]sulfanide

• ChemBase ID: 268642
• Molecular Formular: C5H2F3N2NaS
• Molecular Mass: 202.1327596
• Monoisotopic Mass: 201.97884802
• SMILES: C(c1cnc(nc1)[S-])(F)(F)F.[Na+]
• Canonical SMILES: FC(c1cnc(nc1)[S-])(F)F.[Na+]
• InChI: InChI=1S/C5H3F3N2S.Na/c6-5(7,8)3-1-9-4(11)10-2-3;/h1-2H,(H,9,10,11);/q;+1/p-1
• InChIKey: OSOYOZBGFICPHK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [5-(trifluoromethyl)pyrimidin-2-yl]sulfanide
• IUPAC Traditional name: sodium [5-(trifluoromethyl)pyrimidin-2-yl]sulfanide
• Synonyms: sodium [5-(trifluoromethyl)pyrimidin-2-yl]sulfanide

Database IDs

• MDL Number: MFCD16817419
• PubChem SID: 164324552
• PubChem CID: 50987267

CALCULATED PROPERTIES

• Acid pKa: 8.058182
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6984224
• LogD (pH = 7.4): 1.6168873
• Log P: 1.6995771
• Molar Refractivity: 33.8141 cm^3
• Polarizability: 13.223709 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%