tert-Butylsulfinamide - ≥97%(HPLC) , CAS No.146374-27-8

CAS: 146374-27-8 Cat. No.: T161651 Molecular Weight: 121.2 EC Number: 619-964-4

GRADE & PURITY ≥97%(HPLC)

Synonyms

(S)-2-Methyl-propane-2-sulfinic acid amide | 2-Methyl-propane-2-sulfinic acid amide | AC-6446 | CESUXLKAADQNTB-UHFFFAOYSA-N | MFCD05861479 | PB24744 | racemic-t-butylsulfinamide | HY-34480 | 2-Propanesulfinamide, 2-methyl-, (S(R))- | 2-methyl-propan-2-sul

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Synthesis of 4-sulfonyliminopiperidine and its reaction with benzyl Grignard to form an important pharmaceutical building block, 4-benzyl-4-aminopiperidne. Also used to prepare spiro tosylaziridines via methylene insertion into the derived sulfonylimine.

Specifications

Synonyms

(S)-2-Methyl-propane-2-sulfinic acid amide | 2-Methyl-propane-2-sulfinic acid amide | AC-6446 | CESUXLKAADQNTB-UHFFFAOYSA-N | MFCD05861479 | PB24744 | racemic-t-butylsulfinamide | HY-34480 | 2-Propanesulfinamide, 2-methyl-, (S(R))- | 2-methyl-propan-2-sul

Specifications & Purity

≥97%(HPLC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)S(=O)N
• IUPAC Name: 2-methylpropane-2-sulfinamide
• InChIKey: CESUXLKAADQNTB-UHFFFAOYSA-N
• INCHI: 1S/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3
• Isomeric SMILES: CC(C)(C)S(=O)N
• WGK Germany: 3
• Molecular Weight: 121.2
• Reaxy-Rn: 4363803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4363803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Sulfinic acids and derivatives
      • Subclass Sulfinic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Sulfinic acids and derivatives
• Subclass: Sulfinic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinic acid amides
• Alternative Parents: Aminosulfinyl compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aminosulfinyl compound - Sulfinic acid amide - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinic acid amides. These are compounds derived from a sulfinic acid, RS(=O)OH (R not H), by replacement of -OH by -NR2.
• 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

• Solubility: Soluble in methanol.
• Sensitivity: Moisture & heat sensitive
• Melt Point(°C): 97-101℃
• Molecular Weight: 121.200 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 121.056 Da
• Monoisotopic Mass: 121.056 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.200
• 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