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

CAS: 134476-36-1 Cat. No.: E668046 Formula: C₁₄H₁₂O₃S Molecular Weight: 260.31 PubChem CID: 126111

Synonyms

1-Ethylphenoxathiin 10,10-dioxide|1-ethylphenoxathiine 10,10-dioxide|Phenoxathiin, 1-ethyl-, 10,10-dioxide|Phenoxathiin, 1-ethyl-,10,10-dioxide|1-Ethyl-phenoxathiine 10,10-dioxide

Storage

Room temperature

Specifications

Synonyms

1-Ethylphenoxathiin 10,10-dioxide | 1-ethylphenoxathiine 10,10-dioxide | Phenoxathiin, 1-ethyl-, 10,10-dioxide | Phenoxathiin, 1-ethyl-,10,10-dioxide | 1-Ethyl-phenoxathiine 10,10-dioxide

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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 134476-36-1, the molecular formula is C14H12O3S, and the molecular weight is 260.31 g/mol. InChIKey HQSRQKBSOOZLHH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.