2-Hydroxy-9H-thioxanthen-9-one - ≥95% , CAS No.31696-67-0

CAS: 31696-67-0 Cat. No.: H588700 Molecular Weight: 228.27 EC Number: 815-134-2

GRADE & PURITY ≥95%

Synonyms

2-hydroxy-thioxanthen-9-on | MFCD02068912 | AKOS022656614 | SCHEMBL44047 | 9H-Thioxanthen-9-one, 2-hydroxy- | ANHLDZMOXDYFMQ-UHFFFAOYSA-N | F18217 | 2-hydroxythioxanthen-9-one | AS-61054 | 2-hydroxy-9H-thioxanthen-9-one | EN300-6482807 | 2-hydroxythioxant

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-hydroxy-thioxanthen-9-on | MFCD02068912 | AKOS022656614 | SCHEMBL44047 | 9H-Thioxanthen-9-one, 2-hydroxy- | ANHLDZMOXDYFMQ-UHFFFAOYSA-N | F18217 | 2-hydroxythioxanthen-9-one | AS-61054 | 2-hydroxy-9H-thioxanthen-9-one | EN300-6482807 | 2-hydroxythioxant

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)O
• IUPAC Name: 2-hydroxythioxanthen-9-one
• InChIKey: ANHLDZMOXDYFMQ-UHFFFAOYSA-N
• INCHI: 1S/C13H8O2S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)O
• Molecular Weight: 228.27
• Reaxy-Rn: 172490
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=172490&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromenes
• Alternative Parents: 1-benzothiopyrans 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromene - 1-benzothiopyran - Benzothiopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 228.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 228.025 Da
• Monoisotopic Mass: 228.025 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• 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