2-Methylsulfinylethanol - ≥98% , CAS No.21281-74-3

CAS: 21281-74-3 Cat. No.: M927365 Molecular Weight: 108.160

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)CCO
• IUPAC Name: 2-methylsulfinylethanol
• InChIKey: XMSRCWAGWXZRRT-UHFFFAOYSA-N
• INCHI: 1S/C3H8O2S/c1-6(5)3-2-4/h4H,2-3H2,1H3
• Molecular Weight: 108.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfoxides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfoxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfoxides
• Alternative Parents: Sulfinyl compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfoxide - Sulfinyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
• 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: 108.160 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 108.025 Da
• Monoisotopic Mass: 108.025 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 52.800
• 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