4-(Thiomorpholinomethyl)benzophenone , CAS No.898782-19-9

CAS: 898782-19-9 Cat. No.: T974965 분자식: C₁₈H₁₉NOS 분자량: 297.400

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

C1CSCCN1CC2=CC=C(C=C2)C(=O)C3=CC=CC=C3

IUPAC Name

phenyl-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone

InChIKey

OFPFLDHDNIVVNG-UHFFFAOYSA-N

INCHI

1S/C18H19NOS/c20-18(16-4-2-1-3-5-16)17-8-6-15(7-9-17)14-19-10-12-21-13-11-19/h1-9H,10-14H2

분자량

297.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Thiomorpholines Trialkylamines Dialkylthioethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Aralkylamine - 1,4-thiazinane - Ketone - Tertiary amine - Tertiary aliphatic amine - Thioether - Azacycle - Organoheterocyclic compound - Dialkylthioether - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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

화학 및 물리적 특성

• 분자량: 297.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 297.119 Da
• Monoisotopic Mass: 297.119 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 326.000
• 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