Tert-butyl 2-iodothiophen-3-ylcarbamate , CAS No.149704-10-9

CAS: 149704-10-9 Cat. No.: T1002800 Molecular Weight: 325.170 EC Number: 802-912-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=C(SC=C1)I
• IUPAC Name: tert-butyl N-(2-iodothiophen-3-yl)carbamate
• InChIKey: ZBMZUJNUBUFYFB-UHFFFAOYSA-N
• INCHI: 1S/C9H12INO2S/c1-9(2,3)13-8(12)11-6-4-5-14-7(6)10/h4-5H,1-3H3,(H,11,12)
• Molecular Weight: 325.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl iodides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl iodides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl iodides
• Alternative Parents: Thiophenes Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl iodide - Thiophene - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl iodides. These are organic compounds containing the acyl iodide functional 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: 325.170 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 324.963 Da
• Monoisotopic Mass: 324.963 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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