1,3-Dithiolane-2-carboxylic acid , CAS No.5616-65-9

CAS: 5616-65-9 Cat. No.: D1061543 Molecular Weight: 150.200 EC Number: 993-671-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CSC(S1)C(=O)O
• IUPAC Name: 1,3-dithiolane-2-carboxylic acid
• InChIKey: DSOVOUOPKYLGID-UHFFFAOYSA-N
• INCHI: 1S/C4H6O2S2/c5-3(6)4-7-1-2-8-4/h4H,1-2H2,(H,5,6)
• Molecular Weight: 150.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dithiolanes
      • Subclass 1,3-dithiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dithiolanes
• Subclass: 1,3-dithiolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dithiolanes
• Alternative Parents: Dithioacetals Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dithiolane - Thioacetal - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions.
• 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: 150.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 149.981 Da
• Monoisotopic Mass: 149.981 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.200
• 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