[(1,1-Dioxidotetrahydro-3-thienyl)methyl]amine - ≥95% , CAS No.45697-13-0

CAS: 45697-13-0 Cat. No.: D184616 Peso molecular: 149.2 Número EC: 801-949-0

GRADE & PURITY ≥95%

Synonyms

3-aminomethylthiolane-1,1-dione | 1-(1,1-dioxidotetrahydrothiophen-3-yl)methanamine | A872344 | [(1,1-Dioxidotetrahydro-3-thienyl)methyl]amine | 3-(Aminomethyl)-1lambda~6~-thiolane-1,1-dione | 3-(aminomethyl)-1lambda6-thiolane-1,1-dione | (1,1-dioxothiola

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-aminomethylthiolane-1, 1-dione | 1-(1, 1-dioxidotetrahydrothiophen-3-yl)methanamine | A872344 | [(1, 1-Dioxidotetrahydro-3-thienyl)methyl]amine | 3-(Aminomethyl)-1lambda~6~-thiolane-1, 1-dione | 3-(aminomethyl)-1lambda6-thiolane-1, 1-dione | (1, 1-dioxothiola

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CS(=O)(=O)CC1CN
• IUPAC Name: (1,1-dioxothiolan-3-yl)methanamine
• InChIKey: YCTRDJGHVGMYAO-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-4,6H2
• Isómeros SMILES: C1CS(=O)(=O)CC1CN
• Peso molecular: 149.2
• Reaxy-Rn: 1238045
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1238045&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiolanes
• Alternative Parents: Sulfones Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiolane - Sulfone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a 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: 149.210 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 149.051 Da
• Monoisotopic Mass: 149.051 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 180.000
• 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