1-Imino-1lambda6-thietan-1-one - ≥98% , CAS No.1609964-33-1

CAS: 1609964-33-1 Cat. No.: I1003616 Fórmula: C₃H₇NOS Peso molecular: 105.16 Número EC: 869-857-3 PubChem CID: 21684570

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(=N)(=O)C1

IUPAC Name

1-iminothietane 1-oxide

InChIKey

ZEFVMVQDERGRCQ-UHFFFAOYSA-N

INCHI

1S/C3H7NOS/c4-6(5)2-1-3-6/h4H,1-3H2

Isómeros SMILES

C1CS(=N)(=O)C1

PubChem CID

21684570

Peso molecular

105.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Sulfonyls
      • Subclass Carbo-azosulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Sulfonyls
• Subclass: Carbo-azosulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbo-azosulfones
• Alternative Parents: Thietanes Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carbo-azosulfone - Thietane - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbo-azosulfones. These are organosulfur compounds with the general formula RS(R')(=N)=O (R,R' = alkyl groups).
• 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: 105.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 105.025 Da
• Monoisotopic Mass: 105.025 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 135.000
• 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