4-(Methylamino)tetrahydrothiophene-3-ol 1,1-dioxide - ≥95% , CAS No.66419-61-2

CAS: 66419-61-2 Cat. No.: M1064599 Molecular Weight: 165.21 PubChem CID: 2772269

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1CS(=O)(=O)CC1O
• IUPAC Name: 4-(methylamino)-1,1-dioxothiolan-3-ol
• InChIKey: AZDGOTPNJUNJNK-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO3S/c1-6-4-2-10(8,9)3-5(4)7/h4-7H,2-3H2,1H3
• Isomeric SMILES: CNC1CS(=O)(=O)CC1O
• PubChem CID: 2772269
• Molecular Weight: 165.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiolanes
• Alternative Parents: Sulfones Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfone - Thiolane - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organopnictogen compound - Alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 165.210 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 165.046 Da
• Monoisotopic Mass: 165.046 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1