4-Amino-1lambda4-thian-1-one hydrochloride - ≥98% , CAS No.1158419-15-8

CAS: 1158419-15-8 Cat. No.: A944076 Peso molecular: 169.67 Número EC: 862-454-3 PubChem CID: 71757968

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CS(=O)CCC1N.Cl
• IUPAC Name: 1-oxothian-4-amine;hydrochloride
• InChIKey: MGKFRKPXZUOCCH-UHFFFAOYSA-N
• INCHI: 1S/C5H11NOS.ClH/c6-5-1-3-8(7)4-2-5;/h5H,1-4,6H2;1H
• Isómeros SMILES: C1CS(=O)CCC1N.Cl
• PubChem CID: 71757968
• Peso molecular: 169.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: Sulfoxides Sulfinyl compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiane - Sulfoxide - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur 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

Propiedades químicas y físicas

• Peso molecular: 169.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 169.033 Da
• Monoisotopic Mass: 169.033 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.600
• 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: 2

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