4,4′-Thiobisbenzenethiol - ≥98% , CAS No.19362-77-7

CAS: 19362-77-7 Cat. No.: T101821 Molecular Weight: 250.39 Beilstein Registry Number: 6(3)4474 EC Number: 629-122-8 PubChem CID: 619483

GRADE & PURITY ≥98%

Synonyms

CHEBI:183899 | 4-[(4-Sulfanylphenyl)sulfanyl]phenyl hydrosulfide # | FT-0637837 | 4,4'-Thiobisbenzenethiol, 95 Percent | 4-(4-sulanylphenyl)sulanylbenzenethiol | trans-tert-butyl 4-amino-cyclohexylcarbamate | 4-[(4-sulfanylphenyl)sulfanyl]benzene-1-thiol

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Usually used as monomer and intermediate for dyes.

Specifications

Synonyms

CHEBI:183899 | 4-[(4-Sulfanylphenyl)sulfanyl]phenyl hydrosulfide # | FT-0637837 | 4, 4'-Thiobisbenzenethiol, 95 Percent | 4-(4-sulanylphenyl)sulanylbenzenethiol | trans-tert-butyl 4-amino-cyclohexylcarbamate | 4-[(4-sulfanylphenyl)sulfanyl]benzene-1-thiol

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190775
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190775
• Canonical Smiles: C1=CC(=CC=C1S)SC2=CC=C(C=C2)S
• IUPAC Name: 4-(4-sulfanylphenyl)sulfanylbenzenethiol
• InChIKey: JLLMOYPIVVKFHY-UHFFFAOYSA-N
• INCHI: 1S/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
• Isomeric SMILES: C1=CC(=CC=C1S)SC2=CC=C(C=C2)S
• WGK Germany: 3
• PubChem CID: 619483
• Molecular Weight: 250.39
• Beilstein: 6(3)4474
• Reaxy-Rn: 1961160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenols Thiophenol ethers Benzene and substituted derivatives Sulfenyl compounds Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Thiophenol ether - Thiophenol - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Arylthiol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

• Solubility: Soluble in Toluene
• Sensitivity: air sensitive
• Boil Point(°C): 148°C/12mmHg
• Melt Point(°C): 112-114°C
• Molecular Weight: 250.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.994 Da
• Monoisotopic Mass: 249.994 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 159.000
• 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: 1

References

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