3-(Dimethylamino)propane-1-thiol hydrochloride - ≥97% , CAS No.38048-81-6

CAS: 38048-81-6 Cat. No.: D962080 Molecular Weight: 155.690 EC Number: 840-872-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)CCCS.Cl
• IUPAC Name: 3-(dimethylamino)propane-1-thiol;hydrochloride
• InChIKey: HCEREWKVPIQLGP-UHFFFAOYSA-N
• INCHI: 1S/C5H13NS.ClH/c1-6(2)4-3-5-7;/h7H,3-5H2,1-2H3;1H
• Molecular Weight: 155.690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Quaternary ammonium salts
• Alternative Parents: Trialkylamines Alkylthiols Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Quaternary ammonium salt - Tertiary aliphatic amine - Tertiary amine - Alkylthiol - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Organosulfur compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as quaternary ammonium salts. These are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group.
• 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: 155.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 155.054 Da
• Monoisotopic Mass: 155.054 Da
• Topological Polar Surface Area: 4.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 37.100
• 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: 2

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