Methyl (3-nitrophenyl) cyanocarbonimidodithioate , CAS No.152382-09-7

CAS: 152382-09-7 Cat. No.: M1284962 Molecular Weight: 253.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CSC(=NC#N)SC1=CC=CC(=C1)[N+](=O)[O-]
• IUPAC Name: [methylsulfanyl-(3-nitrophenyl)sulfanylmethylidene]cyanamide
• InChIKey: HVAFWEPTAQSSSG-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O2S2/c1-15-9(11-6-10)16-8-4-2-3-7(5-8)12(13)14/h2-5H,1H3
• Molecular Weight: 253.3

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: Nitroaromatic compounds Aryl thioethers Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Aryl thioether - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Imine - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 253.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 252.998 Da
• Monoisotopic Mass: 252.998 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 331.000
• 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