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

CAS: 1158419-15-8 Cat. No.: A944076 Formula: C₅H₁₁NOS.HCl Peso molecolare: 169.67 Numero EC: 862-454-3 PubChem CID: 71757968

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: C1CS(=O)CCC1N.Cl
• PubChem CID: 71757968
• Peso molecolare: 169.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

XLogP3