1-(2H-1,3-benzodioxol-5-yl)ethane-1-thiol , CAS No.1039963-53-5

CAS: 1039963-53-5 Cat. No.: H669642 Molecular Weight: 182.24 PubChem CID: 20523046

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: CC(S)C1C=C2C(OCO2)=CC=1
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)ethanethiol
• InChIKey: KBUFXKOTTSAQSQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2S/c1-6(12)7-2-3-8-9(4-7)11-5-10-8/h2-4,6,12H,5H2,1H3
• Isomeric SMILES: CC(C1=CC2=C(C=C1)OCO2)S
• PubChem CID: 20523046
• Molecular Weight: 182.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Oxacyclic compounds Alkylthiols Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Oxacycle - Alkylthiol - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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