4-(Tert-butoxy)benzene-1-carbothioamide - ≥95% , CAS No.1039315-11-1

CAS: 1039315-11-1 Cat. No.: T944662 Molecular Weight: 209.3 EC Number: 174-283-5 PubChem CID: 29002042

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC1=CC=C(C=C1)C(=S)N
• IUPAC Name: 4-[(2-methylpropan-2-yl)oxy]benzenecarbothioamide
• InChIKey: VAEZVEPJNVRCFQ-UHFFFAOYSA-N
• INCHI: 1S/C11H15NOS/c1-11(2,3)13-9-6-4-8(5-7-9)10(12)14/h4-7H,1-3H3,(H2,12,14)
• Isomeric SMILES: CC(C)(C)OC1=CC=C(C=C1)C(=S)N
• PubChem CID: 29002042
• Molecular Weight: 209.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Thioamide - Thiocarboxylic acid amide - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 209.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 209.087 Da
• Monoisotopic Mass: 209.087 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 202.000
• 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