potassium (4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanide

• ChemBase ID: 231429
• Molecular Formular: C8H5KN2S3
• Molecular Mass: 264.432
• Monoisotopic Mass: 263.92519285
• SMILES: c1(=S)n(nc(s1)[S-])c1ccccc1.[K+]
• Canonical SMILES: [S-]c1sc(=S)n(n1)c1ccccc1.[K+]
• InChI: InChI=1S/C8H6N2S3.K/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6;/h1-5H,(H,9,11);/q;+1/p-1
• InChIKey: QSKDCVGFAPHSHX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanide
• IUPAC Traditional name: potassium (4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanide
• Synonyms: Bismuthiol II; 5-Mercapto-3-phenyl-1,3,4-thiadiazole-2(3H)thione potassium salt; potassium 4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazole-2-thiolate; 5-巯基-3-苯基-1,3,4-噻二唑-2(3H)硫酮钾盐

Database IDs

• CAS Number: 6336-51-2
• EC Number: 228-718-1
• MDL Number: MFCD01436141; MFCD00014092
• PubChem SID: 164287339
• PubChem CID: 2775614

CALCULATED PROPERTIES

• Acid pKa: 6.0016637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8999481
• LogD (pH = 7.4): 3.041003
• Log P: 4.0091467
• Molar Refractivity: 64.3348 cm^3
• Polarizability: 25.03944 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 20/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%