{2-[(4-methylphenyl)sulfanyl]-3-pyridinyl}methyl N-propylcarbamate - ≥95% , CAS No.338413-55-1

CAS: 338413-55-1 Cat. No.: M940883 Molecular Weight: 316.42 PubChem CID: 3750711

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCNC(=O)OCC1=C(N=CC=C1)SC2=CC=C(C=C2)C
• IUPAC Name: [2-(4-methylphenyl)sulfanylpyridin-3-yl]methyl N-propylcarbamate
• InChIKey: HAJZSXHSZVRRKM-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O2S/c1-3-10-19-17(20)21-12-14-5-4-11-18-16(14)22-15-8-6-13(2)7-9-15/h4-9,11H,3,10,12H2,1-2H3,(H,19,20)
• Isomeric SMILES: CCCNC(=O)OCC1=C(N=CC=C1)SC2=CC=C(C=C2)C
• PubChem CID: 3750711
• Molecular Weight: 316.42

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: Thiophenol ethers Toluenes Pyridines and derivatives Heteroaromatic compounds Carbamate esters Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Thiophenol ether - Toluene - Monocyclic benzene moiety - Pyridine - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - 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: 316.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 316.125 Da
• Monoisotopic Mass: 316.125 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 333.000
• 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