4-(3,4-Dimethoxyphenyl)-3,5-thiomorpholinedione - ≥90% , CAS No.338409-83-9

CAS: 338409-83-9 Cat. No.: D984754 Molecular Weight: 267.3 PubChem CID: 2815225

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)N2C(=O)CSCC2=O)OC
• IUPAC Name: 4-(3,4-dimethoxyphenyl)thiomorpholine-3,5-dione
• InChIKey: BTTMLVBPDCEJPG-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4S/c1-16-9-4-3-8(5-10(9)17-2)13-11(14)6-18-7-12(13)15/h3-5H,6-7H2,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)N2C(=O)CSCC2=O)OC
• PubChem CID: 2815225
• Molecular Weight: 267.3

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: Phenylthiomorpholines
• Alternative Parents: Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Alkyl aryl ethers N-substituted carboxylic acid imides Dicarboximides Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylthiomorpholine - O-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid derivative - Ether - Azacycle - Dialkylthioether - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylthiomorpholines. These are compounds containing a thiomorpholine ring conjugated to a phenyl group. Thiomorpholine 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: 267.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 267.057 Da
• Monoisotopic Mass: 267.057 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 320.000
• 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