S-(4-Bromobutyl) thioacetate - ≥96%(GC), stabilized with copper , CAS No.14475-59-3

CAS: 14475-59-3 Cat. No.: S477263 Molecular Weight: 211.12 EC Number: 802-975-5 PubChem CID: 11264302

GRADE & PURITY ≥96%(GC), stabilized with copper

Synonyms

S-(4-Bromobutyl) thioacetate, contains copper as stabilizer, 96% (GC) | SCHEMBL10484076 | S-4-bromobutyl ethanethioate | S-(4-Bromobutyl) ethanethioate | S-(4-Bromobutyl) thioacetate | DTXSID70460495 | 1-[(4-bromobutyl)sulfanyl]ethan-1-one | Ethanethioic

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Description

S-(4-Bromobutyl) thioacetate is used as a precursor in the formation of organic self-assembled monolayers (SAMs) on metals. Deprotection reactions can then converts the thioacetate group to thiol. These are chemisorbed onto metal surfaces to form self-assembled monolayers with a high degree of structural order. They are often used as a molecular template to form functional nanostructures.Used in the formation of Self-Assembled Monolayers on gold electrodes to modify its work function.

Specifications

Synonyms

S-(4-Bromobutyl) thioacetate, contains copper as stabilizer, 96% (GC) | SCHEMBL10484076 | S-4-bromobutyl ethanethioate | S-(4-Bromobutyl) ethanethioate | S-(4-Bromobutyl) thioacetate | DTXSID70460495 | 1-[(4-bromobutyl)sulfanyl]ethan-1-one | Ethanethioic

Specifications & Purity

≥96%(GC), stabilized with copper

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: CC(=O)SCCCCBr
• IUPAC Name: S-(4-bromobutyl) ethanethioate
• InChIKey: ABARMQVSPZAYRI-UHFFFAOYSA-N
• INCHI: 1S/C6H11BrOS/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
• Isomeric SMILES: CC(=O)SCCCCBr
• WGK Germany: 3
• PubChem CID: 11264302
• Molecular Weight: 211.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Thiocarboxylic acids and derivatives
      • Subclass Thioesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Thiocarboxylic acids and derivatives
• Subclass: Thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioesters
• Alternative Parents: Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
• 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

• Refractive Index: n20/D 1.518
• Molecular Weight: 211.120 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 209.971 Da
• Monoisotopic Mass: 209.971 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 85.100
• 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