2-Ethoxy-4-(1-pyrrolidinylcarbothioyl)phenol , CAS No.444150-37-2

CAS: 444150-37-2 Cat. No.: E981345 Molecular Weight: 251.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C(=S)N2CCCC2)O
• IUPAC Name: (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione
• InChIKey: MKGQMBWEVSVOJO-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO2S/c1-2-16-12-9-10(5-6-11(12)15)13(17)14-7-3-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3
• Molecular Weight: 251.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Thioamides Pyrrolidines Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Thioamide - Pyrrolidine - Ether - Azacycle - Organoheterocyclic compound - Thiocarboxylic acid amide - Organic nitrogen compound - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 251.350 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 251.098 Da
• Monoisotopic Mass: 251.098 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 266.000
• 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