3-(Cyclooctylsulfamoyl)benzene-1-carbothioamide - ≥95% , CAS No.1036619-17-6

CAS: 1036619-17-6 Cat. No.: C1271249 EC Number: 155-680-2 PubChem CID: 28102875

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCCC(CCC1)NS(=O)(=O)C2=CC=CC(=C2)C(=S)N
• IUPAC Name: 3-(cyclooctylsulfamoyl)benzenecarbothioamide
• InChIKey: NZFRNKMAAVEDPP-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O2S2/c16-15(20)12-7-6-10-14(11-12)21(18,19)17-13-8-4-2-1-3-5-9-13/h6-7,10-11,13,17H,1-5,8-9H2,(H2,16,20)
• PubChem CID: 28102875

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Organosulfonamides Thioamides Aminosulfonyl compounds Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thioamide - Aminosulfonyl compound - Thiocarboxylic acid amide - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Thiocarbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 326.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 326.112 Da
• Monoisotopic Mass: 326.112 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 437.000
• 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