(R)-2-Methyl-N-(oxetan-3-ylidene)propane-2-sulfinamide , CAS No.1427587-60-7

CAS: 1427587-60-7 Cat. No.: R1276448 Molecular Weight: 175.25

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)[S@@](=O)N=C1COC1
• IUPAC Name: (R)-2-methyl-N-(oxetan-3-ylidene)propane-2-sulfinamide
• InChIKey: VKUZMNXQGKBLHN-LLVKDONJSA-N
• INCHI: 1S/C7H13NO2S/c1-7(2,3)11(9)8-6-4-10-5-6/h4-5H2,1-3H3/t11-/m1/s1
• Molecular Weight: 175.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxetanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxetanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxetanes
• Alternative Parents: Sulfinic acids and derivatives Sulfinyl compounds Oxacyclic compounds Dialkyl ethers Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfinic acid derivative - Oxetane - Oxacycle - Sulfinyl compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms.
• 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: 175.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 175.067 Da
• Monoisotopic Mass: 175.067 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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