{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}(morpholino)methanone , CAS No.303988-13-8

CAS: 303988-13-8 Cat. No.: M965414 Molecular Weight: 358.42 PubChem CID: 1475004

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)N3CCOCC3)[N+](=O)[O-]
• IUPAC Name: [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-morpholin-4-ylmethanone
• InChIKey: AZAJNZQLQOFTEP-UHFFFAOYSA-N
• INCHI: 1S/C18H18N2O4S/c1-13-2-5-15(6-3-13)25-17-7-4-14(12-16(17)20(22)23)18(21)19-8-10-24-11-9-19/h2-7,12H,8-11H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)N3CCOCC3)[N+](=O)[O-]
• PubChem CID: 1475004
• Molecular Weight: 358.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: P-sulfanylbenzoic acids and derivatives Benzamides Morpholine carboxylic acids and derivatives Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Toluenes Tertiary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Organic oxoazanium compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - P-sulfanylbenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Thiophenol ether - Toluene - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Sulfenyl compound - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 358.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 358.099 Da
• Monoisotopic Mass: 358.099 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 470.000
• 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