Thiomorpholin-3-ylmethanol - ≥98% , CAS No.58729-32-1

CAS: 58729-32-1 Cat. No.: T1024268 Molecular Weight: 133.210 EC Number: 836-026-1

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CSCC(N1)CO
• IUPAC Name: thiomorpholin-3-ylmethanol
• InChIKey: MXFNPNPWOIRFCE-UHFFFAOYSA-N
• INCHI: 1S/C5H11NOS/c7-3-5-4-8-2-1-6-5/h5-7H,1-4H2
• Molecular Weight: 133.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiazinanes
      • Subclass Thiomorpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiazinanes
• Subclass: Thiomorpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiomorpholines
• Alternative Parents: 1,2-aminoalcohols Dialkylthioethers Dialkylamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-thiazinane - 1,2-aminoalcohol - Secondary aliphatic amine - Secondary amine - Thioether - Dialkylthioether - Azacycle - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiomorpholines. These are heterocyclic compounds containing a thiomorpholine ring, which is a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms.
• 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: 133.210 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 133.056 Da
• Monoisotopic Mass: 133.056 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 69.400
• 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