Bismuthiol II Hydrate - ≥98% , CAS No.6336-51-2

CAS: 6336-51-2 Cat. No.: B101290 Molecular Weight: 264.43 Beilstein Registry Number: 27679 EC Number: 228-718-1

GRADE & PURITY ≥98%

Synonyms

AKOS015902685 | EN300-05202 | Bismuthiol II | D88759 | 3-phenyl-5-mercapto-1,3,4-thiazolethione potassium salt | MFCD01436141 | AS-83062 | potassium 4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazole-2-thiolate | AKOS002303294 | 2,5-Dimercapto-4-phenyl-1,3,4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015902685 | EN300-05202 | Bismuthiol II | D88759 | 3-phenyl-5-mercapto-1, 3, 4-thiazolethione potassium salt | MFCD01436141 | AS-83062 | potassium 4-phenyl-5-thioxo-4, 5-dihydro-1, 3, 4-thiadiazole-2-thiolate | AKOS002303294 | 2, 5-Dimercapto-4-phenyl-1, 3, 4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193649
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193649
• Canonical Smiles: C1=CC=C(C=C1)N2C(=S)SC(=N2)[S-].[K+]
• IUPAC Name: potassium;4-phenyl-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate
• InChIKey: QSKDCVGFAPHSHX-UHFFFAOYSA-M
• 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
• Isomeric SMILES: C1=CC=C(C=C1)N2C(=S)SC(=N2)[S-].[K+]
• WGK Germany: 3
• RTECS: XI4815000
• Molecular Weight: 264.43
• Beilstein: 27679
• Reaxy-Rn: 3771173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3771173&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic potassium salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic potassium salt - Organic salt - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 242-246°C
• Molecular Weight: 264.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 263.925 Da
• Monoisotopic Mass: 263.925 Da
• Topological Polar Surface Area: 74.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Junling Duan, Min Yang, Yongchao Lai, Jingpeng Yuan, Jinhua Zhan.  (2012)  A colorimetric and surface-enhanced Raman scattering dual-signal sensor for Hg2+ based on Bismuthiol II-capped gold nanoparticles.  ANALYTICA CHIMICA ACTA,      [PMID:22444578] [10.1016/j.aca.2012.02.031]