(1-Benzyl-2-sulfanyl-1h-imidazol-5-yl)methanol - ≥95% , CAS No.98412-23-8

CAS: 98412-23-8 Cat. No.: B1363573 Molecular Weight: 220.3 PubChem CID: 2779712

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C(=CNC2=S)CO
• IUPAC Name: 3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
• InChIKey: IIQWCVZBUKMFBS-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=CNC2=S)CO
• PubChem CID: 2779712
• Molecular Weight: 220.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Imidazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Imidazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazolethiones
• Alternative Parents: N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Thioureas Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Imidazole-2-thione - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Thiourea - Azacycle - Aromatic alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolethiones. These are aromatic compounds containing an imidazole ring which bears a thioketone 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: 220.290 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 220.067 Da
• Monoisotopic Mass: 220.067 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 272.000
• 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