S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate - ≥98% , CAS No.328023-15-0

CAS: 328023-15-0 Cat. No.: S955679 Molecular Weight: 283.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)SC2=NCCS2)OC
• IUPAC Name: S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate
• InChIKey: ATQUXBUFVBYGII-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO3S2/c1-15-9-4-3-8(7-10(9)16-2)11(14)18-12-13-5-6-17-12/h3-4,7H,5-6H2,1-2H3
• Molecular Weight: 283.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Thiobenzoic acids and derivatives Benzoic acids and derivatives Anisoles Phenoxy compounds Benzoyl derivatives Alkyl aryl ethers Thiazolines Thiocarboxylic acids and derivatives Sulfenyl compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Benzoic acid or derivatives - Thiobenzoic acid or derivatives - Benzoyl - Phenol ether - Phenoxy compound - Anisole - Alkyl aryl ether - Meta-thiazoline - Carboxylic acid derivative - Ether - Azacycle - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 283.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 283.034 Da
• Monoisotopic Mass: 283.034 Da
• Topological Polar Surface Area: 98.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 335.000
• 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