4-Hydroxythiochroman 1,1-dioxide - ≥95% , CAS No.2765-44-8

CAS: 2765-44-8 Cat. No.: H957210 Formula: C₉H₁₀O₃S Peso molecolare: 198.24 PubChem CID: 15270236

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1CS(=O)(=O)C2=CC=CC=C2C1O
• IUPAC Name: 1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
• InChIKey: HDWSBBCZEGJIPK-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3S/c10-8-5-6-13(11,12)9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
• Isomeri SMILES: C1CS(=O)(=O)C2=CC=CC=C2C1O
• PubChem CID: 15270236
• Peso molecolare: 198.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Thiopyrans Benzenoids Sulfones Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Benzenoid - Thiopyran - Sulfone - Secondary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
• 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: 198.240 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 198.035 Da
• Monoisotopic Mass: 198.035 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1