3-Oxo-3-(thiomorpholin-4-yl)propanenitrile - ≥98% , CAS No.15029-33-1

CAS: 15029-33-1 Cat. No.: O1036112 Molecular Weight: 170.23 EC Number: 964-807-8 PubChem CID: 2799272

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CSCCN1C(=O)CC#N
• IUPAC Name: 3-oxo-3-thiomorpholin-4-ylpropanenitrile
• InChIKey: ZRIDVVUGSOESLV-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
• Isomeric SMILES: C1CSCCN1C(=O)CC#N
• PubChem CID: 2799272
• Molecular Weight: 170.23

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: Tertiary carboxylic acid amides Nitriles Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-thiazinane - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carbonitrile - Nitrile - Thioether - Dialkylthioether - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 170.230 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 170.051 Da
• Monoisotopic Mass: 170.051 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 190.000
• 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