4-Aminoisothiochroman 2，2-dioxide hydrochloride - ≥95% , CAS No.1187830-61-0

CAS: 1187830-61-0 Cat. No.: A732586 Molecular Weight: 233.71 EC Number: 856-998-0 PubChem CID: 45789657

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C2=CC=CC=C2CS1(=O)=O)N.Cl
• IUPAC Name: 2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-amine;hydrochloride
• InChIKey: JPSRQJVVIKWEKQ-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2S.ClH/c10-9-6-13(11,12)5-7-3-1-2-4-8(7)9;/h1-4,9H,5-6,10H2;1H
• Isomeric SMILES: C1C(C2=CC=CC=C2CS1(=O)=O)N.Cl
• PubChem CID: 45789657
• Molecular Weight: 233.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isothiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isothiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiochromanes
• Alternative Parents: 2-benzothiopyrans Aralkylamines Benzenoids Sulfones Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isothiochromane - Benzothiopyran - 2-benzothiopyran - Aralkylamine - Benzenoid - Sulfone - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Amine - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiochromanes. These are organic heterocyclic compounds containing an isothiochromane 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

Chemical and Physical Properties

• Molecular Weight: 233.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 233.028 Da
• Monoisotopic Mass: 233.028 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 280.000
• 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: 2

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