Dothiepin sulfoxide - ≥95% , CAS No.1447-71-8

CAS: 1447-71-8 Cat. No.: D1236821 Formula: C₁₉H₂₁NOS Peso molecolare: 311.44 PubChem CID: 5365233

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CN(C)CCC=C1C2=CC=CC=C2CS(=O)C3=CC=CC=C31
• IUPAC Name: (3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
• InChIKey: NBNPVRZHUPMVQS-GZTJUZNOSA-N
• INCHI: 1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
• Isomeri SMILES: CN(C)CC/C=C/1\C2=CC=CC=C2CS(=O)C3=CC=CC=C31
• PubChem CID: 5365233
• Peso molecolare: 311.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiepins
      • Subclass Dibenzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiepins
• Subclass: Dibenzothiepins
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiepins
• Alternative Parents: Benzenoids Trialkylamines Sulfoxides Sulfinyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiepin - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Sulfoxide - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 311.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 311.134 Da
• Monoisotopic Mass: 311.134 Da
• Topological Polar Surface Area: 39.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 431.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1