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

• ChemBase ID: 231548
• Molecular Formular: C8H3Cl2KN2S3
• Molecular Mass: 333.32212
• Monoisotopic Mass: 331.84724815
• SMILES: c1(=S)n(nc(s1)[S-])c1cc(c(cc1)Cl)Cl.[K+]
• Canonical SMILES: [S-]c1nn(c(=S)s1)c1ccc(c(c1)Cl)Cl.[K+]
• InChI: InChI=1S/C8H4Cl2N2S3.K/c9-5-2-1-4(3-6(5)10)12-8(14)15-7(13)11-12;/h1-3H,(H,11,13);/q;+1/p-1
• InChIKey: VHFZOENQNGQUGT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07283038
• PubChem SID: 164287458
• PubChem CID: 4160648

CALCULATED PROPERTIES

• Acid pKa: 5.4641385
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9305806
• LogD (pH = 7.4): 4.134122
• Log P: 5.217236
• Molar Refractivity: 73.9444 cm^3
• Polarizability: 28.803482 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%