2-{[1-(3-Methylphenyl)-1H-tetrazol-5-YL]thio}propanoic acid , CAS No.917217-91-5

CAS: 917217-91-5 Cat. No.: M1290691 Molecular Weight: 264.31

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C(=NN=N2)SC(C)C(=O)O
• IUPAC Name: 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanoic acid
• InChIKey: KRXDTLGLJWDPFI-UHFFFAOYSA-N
• INCHI: 1S/C11H12N4O2S/c1-7-4-3-5-9(6-7)15-11(12-13-14-15)18-8(2)10(16)17/h3-6,8H,1-2H3,(H,16,17)
• Molecular Weight: 264.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Toluenes Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Aryl thioether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl 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: 264.310 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 264.068 Da
• Monoisotopic Mass: 264.068 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1