(+/-)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane , CAS No.257641-01-3

CAS: 257641-01-3 Cat. No.: T1326267 Molecular Weight: 262.39 PubChem CID: 10015594

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(C(C1)NC(=O)CS)NC(=O)CS
• IUPAC Name: 2-sulfanyl-N-[(1R,2R)-2-[(2-sulfanylacetyl)amino]cyclohexyl]acetamide
• InChIKey: XMKXCDBWFOFXJS-HTQZYQBOSA-N
• INCHI: 1S/C10H18N2O2S2/c13-9(5-15)11-7-3-1-2-4-8(7)12-10(14)6-16/h7-8,15-16H,1-6H2,(H,11,13)(H,12,14)/t7-,8-/m1/s1
• Isomeric SMILES: C1CC[C@H]([C@@H](C1)NC(=O)CS)NC(=O)CS
• PubChem CID: 10015594
• Molecular Weight: 262.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Secondary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Secondary carboxylic acid amides
• Alternative Parents: Alkylthiols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Secondary carboxylic acid amide - Alkylthiol - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
• 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: 262.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.081 Da
• Monoisotopic Mass: 262.081 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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