3-phenyl-5-(potassiosulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 79925
• Molecular Formular: C8H5KN2S3
• Molecular Mass: 264.432
• Monoisotopic Mass: 263.92519285
• SMILES: n1(c2ccccc2)c(=S)sc(n1)S[K]
• Canonical SMILES: [K]Sc1sc(=S)n(n1)c1ccccc1
• 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: 3-phenyl-5-(potassiosulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 3-phenyl-5-(potassiosulfanyl)-1,3,4-thiadiazole-2-thione
• Synonyms: 2-Mercapto-4-phenyl-1,3,4-thiadiazolyl-5-thione; 5-Mercapto-3-phenyl-1,3,4-thiodiazole-2(3H)-thione potassium salt; Bismuthiol II; 5-巯基-3-苯基-1,3,4-噻二唑-2(3H)-硫酮 钾盐; 铋试剂 II

Database IDs

• CAS Number: 6336-51-2
• EC Number: 228-718-1
• MDL Number: MFCD00014092
• PubChem SID: 162044688
• PubChem CID: 2775614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7215
• LogD (pH = 7.4): 2.7215
• Log P: 2.7215
• Molar Refractivity: 62.6945 cm^3
• Polarizability: 26.936993 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-246 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%
• Grade: for spectrophotometric det. (of Bi, Te, Se)
• Impurities: ≤8.0% water
• Empirical Formula (Hill Notation): C8H5KN2S3