N-[(4-methylsulfanylphenyl)methyl]ethanamine - ≥95% , CAS No.893586-36-2

CAS: 893586-36-2 Cat. No.: N1033416 Molecular Weight: 181.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCNCC1=CC=C(C=C1)SC
• IUPAC Name: N-[(4-methylsulfanylphenyl)methyl]ethanamine
• InChIKey: VFHSHUCUJKSJJX-UHFFFAOYSA-N
• INCHI: 1S/C10H15NS/c1-3-11-8-9-4-6-10(12-2)7-5-9/h4-7,11H,3,8H2,1-2H3
• Molecular Weight: 181.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Thiophenol ethers Benzylamines Aralkylamines Alkylarylthioethers Sulfenyl compounds Dialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Aryl thioether - Phenylmethylamine - Thiophenol ether - Aralkylamine - Alkylarylthioether - Secondary aliphatic amine - Secondary amine - Thioether - Sulfenyl compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 181.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 181.093 Da
• Monoisotopic Mass: 181.093 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 108.000
• 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