1-(Butylthio)-4-chloro-2-nitrobenzene , CAS No.59083-52-2

CAS: 59083-52-2 Cat. No.: B1010787 PubChem CID: 2174564

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCSC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: 1-butylsulfanyl-4-chloro-2-nitrobenzene
• InChIKey: UOLLRTKRCKPZIC-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO2S/c1-2-3-6-15-10-5-4-8(11)7-9(10)12(13)14/h4-5,7H,2-3,6H2,1H3
• Isomeric SMILES: CCCCSC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• PubChem CID: 2174564

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Thiophenol ethers Nitroaromatic compounds Chlorobenzenes Alkylarylthioethers Aryl chlorides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Thiophenol ether - Nitroaromatic compound - Aryl thioether - Chlorobenzene - Alkylarylthioether - Halobenzene - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 245.730 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 245.028 Da
• Monoisotopic Mass: 245.028 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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: 1