(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)acetic acid - ≥97% , CAS No.797781-76-1

CAS: 797781-76-1 Cat. No.: A1015049 Molecular Weight: 214.290

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC2C(C1)NC(=N2)SCC(=O)O
• IUPAC Name: 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)acetic acid
• InChIKey: PSGCOWVFMMHSBP-UHFFFAOYSA-N
• INCHI: 1S/C9H14N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h6-7H,1-5H2,(H,10,11)(H,12,13)
• Molecular Weight: 214.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Heterocyclic fatty acids
• Alternative Parents: Imidazolines Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Heterocyclic fatty acid - 2-imidazoline - Isothiourea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carboximidamide - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.
• 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: 214.290 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.078 Da
• Monoisotopic Mass: 214.078 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1