Benzenehexathiol - ≥95% , CAS No.62968-45-0

CAS: 62968-45-0 Cat. No.: B770015 Molecular Weight: 270.5 PubChem CID: 4175274

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1S)S)S)S)S)S
• IUPAC Name: benzene-1,2,3,4,5,6-hexathiol
• InChIKey: NVGVNJDFTHQFQR-UHFFFAOYSA-N
• INCHI: 1S/C6H6S6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H
• Isomeric SMILES: C1(=C(C(=C(C(=C1S)S)S)S)S)S
• PubChem CID: 4175274
• Molecular Weight: 270.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Benzene and substituted derivatives Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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

• Molecular Weight: 270.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 269.879 Da
• Monoisotopic Mass: 269.879 Da
• Topological Polar Surface Area: 6.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 104.000
• 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