3-sulfanylbutanoic acid - ≥99% , CAS No.26473-49-4

CAS: 26473-49-4 Cat. No.: S770981 Molecular Weight: 120.17 EC Number: 631-085-8

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(CC(=O)O)S
• InChIKey: RQPNXPWEGVCPCX-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2S/c1-3(7)2-4(5)6/h3,7H,2H2,1H3,(H,5,6)
• Isomeric SMILES: CC(CC(=O)O)S
• Molecular Weight: 120.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Thia fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thia fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
• 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: 120.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 120.025 Da
• Monoisotopic Mass: 120.025 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 72.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1