potassium [4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanide

• ChemBase ID: 232331
• Molecular Formular: C8H4FKN2S3
• Molecular Mass: 282.4224632
• Monoisotopic Mass: 281.91577104
• SMILES: c1(=S)n(nc(s1)[S-])c1ccc(cc1)F.[K+]
• Canonical SMILES: Fc1ccc(cc1)n1nc(sc1=S)[S-].[K+]
• InChI: InChI=1S/C8H5FN2S3.K/c9-5-1-3-6(4-2-5)11-8(13)14-7(12)10-11;/h1-4H,(H,10,12);/q;+1/p-1
• InChIKey: IVXOLOIZDJRIAJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanide
• IUPAC Traditional name: potassium [4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanide
• Synonyms: potassium 4-(4-fluorophenyl)-5-thioxo-4,5-dihydro-1,3,4-thiadiazole-2-thiolate

Database IDs

• MDL Number: MFCD07299658
• PubChem SID: 164288241
• PubChem CID: 23691830

CALCULATED PROPERTIES

• Acid pKa: 5.679972
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.951718
• LogD (pH = 7.4): 3.1026993
• Log P: 4.151849
• Molar Refractivity: 64.5512 cm^3
• Polarizability: 24.677114 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%