4-(3-Chlorobenzyl)thiomorpholine , CAS No.414877-54-6

CAS: 414877-54-6 Cat. No.: C1283858 Summenformel: C₁₁H₁₄ClNS Molekulargewicht: 227.75

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Namen und Kennungen

Kanonisches Lächeln

C1CSCCN1CC2=CC(=CC=C2)Cl

IUPAC Name

4-[(3-chlorophenyl)methyl]thiomorpholine

InChIKey

ZCTCUBBVDCJFKH-UHFFFAOYSA-N

INCHI

1S/C11H14ClNS/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9H2

Molekulargewicht

227.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Chlorobenzenes Aralkylamines Thiomorpholines Aryl chlorides Trialkylamines Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - 1,4-thiazinane - Tertiary amine - Tertiary aliphatic amine - Dialkylthioether - Organoheterocyclic compound - Azacycle - Thioether - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 227.750 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 227.054 Da
• Monoisotopic Mass: 227.054 Da
• Topological Polar Surface Area: 28.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 171.000
• 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