3-(Methanesulfinylmethyl)aniline - ≥95% , CAS No.1249638-14-9

CAS: 1249638-14-9 Cat. No.: M972243 Molecular Weight: 169.250 EC Number: 833-189-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)CC1=CC(=CC=C1)N
• IUPAC Name: 3-(methylsulfinylmethyl)aniline
• InChIKey: DGNXUJQUNDWVAK-UHFFFAOYSA-N
• INCHI: 1S/C8H11NOS/c1-11(10)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
• Molecular Weight: 169.250

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alkyl sulfoxides
• Alternative Parents: Aniline and substituted anilines Sulfoxides Sulfinyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alkyl sulfoxide - Aniline or substituted anilines - Sulfoxide - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alkyl sulfoxides. These are organosulfur compounds that contain a sulfoxide group substituted by a benzyl group, and an alkyl group. They have the general structure RS(=O)R' ( R=benzyl, R'=alkyl).
• 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: 169.250 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 169.056 Da
• Monoisotopic Mass: 169.056 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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