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

• ChemBase ID: 231434
• Molecular Formular: C8H4ClKN2S3
• Molecular Mass: 298.87706
• Monoisotopic Mass: 297.8862205
• SMILES: c1(=S)n(nc(s1)[S-])c1ccc(cc1)Cl.[K+]
• Canonical SMILES: Clc1ccc(cc1)n1nc(sc1=S)[S-].[K+]
• InChI: InChI=1S/C8H5ClN2S3.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: XCEOAPZXOOBMHD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976872
• PubChem SID: 164287344
• PubChem CID: 3656019

CALCULATED PROPERTIES

• Acid pKa: 5.690829
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.416861
• LogD (pH = 7.4): 3.566132
• Log P: 4.613191
• Molar Refractivity: 69.1396 cm^3
• Polarizability: 26.8844 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%