3-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-(2-thienyl)propanoic acid , CAS No.885951-51-9

CAS: 885951-51-9 Cat. No.: D1019840 Molecular Weight: 289.37 PubChem CID: 2764538

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CS(=O)(=O)CCN1C(CC(=O)O)C2=CC=CS2
• IUPAC Name: 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid
• InChIKey: AYLHMGNHUYIQFB-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO4S2/c13-11(14)8-9(10-2-1-5-17-10)12-3-6-18(15,16)7-4-12/h1-2,5,9H,3-4,6-8H2,(H,13,14)
• Isomeric SMILES: C1CS(=O)(=O)CCN1C(CC(=O)O)C2=CC=CS2
• PubChem CID: 2764538
• Molecular Weight: 289.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Thiomorpholines Thiophenes Sulfones Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - 1,4-thiazinane - Sulfone - Thiophene - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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: 289.400 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 289.044 Da
• Monoisotopic Mass: 289.044 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 390.000
• 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