2-(Methylthio)ethylamine - ≥96% , CAS No.18542-42-2

CAS: 18542-42-2 Cat. No.: M1375355 Molecular Weight: 91.18 Beilstein Registry Number: 1731099 EC Number: 242-412-5

GRADE & PURITY ≥96%

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application

2-(Methylthio)ethylamine is a pharmaceutical intermediate.

Specifications

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CSCCN
• IUPAC Name: 2-methylsulfanylethanamine
• InChIKey: CYWGSFFHHMQKET-UHFFFAOYSA-N
• INCHI: 1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3
• Isomeric SMILES: CSCCN
• WGK Germany: 3
• UN Number: 2734
• Molecular Weight: 91.18
• Beilstein: 1731099
• Reaxy-Rn: 1731099
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731099&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Dialkylthioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Dialkylthioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkylthioethers
• Alternative Parents: Sulfenyl compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkylthioether - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
• 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 water.
• Sensitivity: Air sensitive
• Refractive Index: 1.495
• Flash Point(°F): 96.8 °F
• Flash Point(°C): 48 °C
• Boil Point(°C): 146-149°C
• Molecular Weight: 91.180 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 91.0456 Da
• Monoisotopic Mass: 91.0456 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 16.400
• 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