(R)-3-((2-Methoxyphenyl)thio)pyrrolidine hydrochloride - ≥95% , CAS No.1417789-77-5

CAS: 1417789-77-5 Cat. No.: R1331039 Molecular Weight: 245.77

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1S[C@@H]2CCNC2.Cl
• IUPAC Name: (3R)-3-(2-methoxyphenyl)sulfanylpyrrolidine;hydrochloride
• InChIKey: QMLWHIICMWHHCW-SBSPUUFOSA-N
• INCHI: 1S/C11H15NOS.ClH/c1-13-10-4-2-3-5-11(10)14-9-6-7-12-8-9;/h2-5,9,12H,6-8H2,1H3;1H/t9-;/m1./s1
• Molecular Weight: 245.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Thiophenol ethers Phenoxy compounds Methoxybenzenes Alkylarylthioethers Alkyl aryl ethers Pyrrolidines Sulfenyl compounds Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Aryl thioether - Anisole - Methoxybenzene - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Pyrrolidine - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Thioether - Sulfenyl compound - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 245.770 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.064 Da
• Monoisotopic Mass: 245.064 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 177.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3