N-cyclobutylidene-2-methylpropane-2-sulfinamide - ≥95% , CAS No.1191456-53-7

CAS: 1191456-53-7 Cat. No.: N1017836 Molecular Weight: 173.28 EC Number: 819-523-8 PubChem CID: 67250305

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)S(=O)N=C1CCC1
• IUPAC Name: N-cyclobutylidene-2-methylpropane-2-sulfinamide
• InChIKey: LWVDMDJXXIBEFK-UHFFFAOYSA-N
• INCHI: 1S/C8H15NOS/c1-8(2,3)11(10)9-7-5-4-6-7/h4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)S(=O)N=C1CCC1
• PubChem CID: 67250305
• Molecular Weight: 173.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Sulfinic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Sulfinic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinic acids and derivatives
• Alternative Parents: Sulfinyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Sulfinic acid derivative - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinic acids and derivatives. These are compounds derived from sulfinic acid, with the general formula RS(=O)R' ( R not H, R'=any heteroatom).
• 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: 173.280 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 173.087 Da
• Monoisotopic Mass: 173.087 Da
• Topological Polar Surface Area: 48.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 197.000
• 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