4,4′-Dimercaptostilbene - ≥96% , CAS No.614756-39-7

CAS: 614756-39-7 Cat. No.: D463025 Formula: C₁₄H₁₂S₂ Molecular Weight: 244.38 EC Number: 690-608-8

GRADE & PURITY ≥96%

Synonyms

4-[(E)-2-(4-sulfanylphenyl)ethenyl]benzenethiol | 4,4'-Stilbenedithiol | 4,4 inverted exclamation marka-Dimercaptostilbene | 4,4'-Dimercaptostilbene, >96% | SCHEMBL443908 | 4,4'-dimercaptostilbene | Benzenethiol, 4,4'-(1E)-1,2-ethenediylbis-

Storage

Room temperature

Overview

Description

4,4′-Dimercaptostilbene is a dithiol molecule that can be coated on gold (Au) surfaces as it provides a rigid structure and has low susceptibility to chemical interactions. It modifies the surface of gold and enables an increase in enhancement factor (EF) for surface enhanced Raman spectroscopy.

Specifications

Synonyms

4-[(E)-2-(4-sulfanylphenyl)ethenyl]benzenethiol | 4,4'-Stilbenedithiol | 4,4 inverted exclamation marka-Dimercaptostilbene | 4,4'-Dimercaptostilbene, >96% | SCHEMBL443908 | 4,4'-dimercaptostilbene | Benzenethiol, 4,4'-(1E)-1,2-ethenediylbis-

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CC2=CC=C(C=C2)S)S
• IUPAC Name: 4-[(E)-2-(4-sulfanylphenyl)ethenyl]benzenethiol
• InChIKey: FOYJDMJLWTYTCC-OWOJBTEDSA-N
• INCHI: 1S/C14H12S2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)S)S
• WGK Germany: 3
• Molecular Weight: 244.38
• Reaxy-Rn: 22584014
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22584014&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Thiophenols Styrenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Thiophenol - Styrene - Benzenoid - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 244.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 244.038 Da
• Monoisotopic Mass: 244.038 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1