1-Ethylphenoxathiin 10,10-dioxide , CAS No.134476-36-1

CAS: 134476-36-1 Cat. No.: E668046 Molecular Weight: 260.31 PubChem CID: 126111

Synonyms

BW-1370U87 | 1-Ethylphenoxathiin 10,10-dioxide | 1-ethylphenoxathiine 10,10-dioxide | V8Y35IOM23 | Phenoxathiin, 1-ethyl-, 10,10-dioxide | Phenoxathiin, 1-ethyl-,10,10-dioxide | UNII-V8Y35IOM23 | DTXSID70158729 | HQSRQKBSOOZLHH-UHFFFAOYSA-N | BDBM50009741

Storage

Room temperature

Specifications

Synonyms

BW-1370U87 | 1-Ethylphenoxathiin 10, 10-dioxide | 1-ethylphenoxathiine 10, 10-dioxide | V8Y35IOM23 | Phenoxathiin, 1-ethyl-, 10, 10-dioxide | Phenoxathiin, 1-ethyl-, 10, 10-dioxide | UNII-V8Y35IOM23 | DTXSID70158729 | HQSRQKBSOOZLHH-UHFFFAOYSA-N | BDBM50009741

Storage

Room temperature

Action Type

INHIBITOR

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CCC1=C2C(=CC=C1)OC3=CC=CC=C3S2(=O)=O
• IUPAC Name: 1-ethylphenoxathiine 10,10-dioxide
• InChIKey: HQSRQKBSOOZLHH-UHFFFAOYSA-N
• INCHI: 1S/C14H12O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h3-9H,2H2,1H3
• Isomeric SMILES: CCC1=C2C(=CC=C1)OC3=CC=CC=C3S2(=O)=O
• PubChem CID: 126111
• Molecular Weight: 260.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxathiins
      • Subclass Phenoxathiins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxathiins
• Subclass: Phenoxathiins
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxathiins
• Alternative Parents: Diarylethers Oxathiins Benzenoids Sulfones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxathiin - Diaryl ether - Benzenoid - 1,4-oxathiin - Sulfone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxathiins. These are polycyclic aromatic compounds containing a phenoxathiin moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxathiin 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

Associated Targets(Human)

MAOA Tclin Amine oxidase [flavin-containing] A (1 Activities)

Discover Target: MAOA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 260.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 260.051 Da
• Monoisotopic Mass: 260.051 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 398.000
• 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