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

• ChemBase ID: 232289
• Molecular Formular: C9H6ClKN2S3
• Molecular Mass: 312.90364
• Monoisotopic Mass: 311.90187056
• SMILES: c1(=S)n(nc(s1)[S-])c1cc(c(cc1)C)Cl.[K+]
• Canonical SMILES: [S-]c1nn(c(=S)s1)c1ccc(c(c1)Cl)C.[K+]
• InChI: InChI=1S/C9H7ClN2S3.K/c1-5-2-3-6(4-7(5)10)12-9(14)15-8(13)11-12;/h2-4H,1H3,(H,11,13);/q;+1/p-1
• InChIKey: OPZRALWDHYJNKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04612081
• PubChem SID: 164288199
• PubChem CID: 23696689

CALCULATED PROPERTIES

• Acid pKa: 5.7603393
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9533577
• LogD (pH = 7.4): 4.093918
• Log P: 5.1266127
• Molar Refractivity: 74.1808 cm^3
• Polarizability: 28.650757 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%