6-Bromo-4,4-dimethylthiochroman - ≥97% , CAS No.112110-44-8

CAS: 112110-44-8 Cat. No.: B586395 Molecular Weight: 257.2 EC Number: 601-162-0

GRADE & PURITY ≥97%

Synonyms

A1-10185 | 4,4-dimethyl-6-bromothiochroman | 6-BROMO-4,4-DIMETHYL-2,3-DIHYDRO-1-BENZOTHIOPYRAN | DTXSID80431237 | SCHEMBL669367 | A910293 | 6-bromo-4,4-dimethyl-3,4-dihydro-2H-thiochromene | 6-Bromo-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran | 6-bromo-4

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

A1-10185 | 4, 4-dimethyl-6-bromothiochroman | 6-BROMO-4, 4-DIMETHYL-2, 3-DIHYDRO-1-BENZOTHIOPYRAN | DTXSID80431237 | SCHEMBL669367 | A910293 | 6-bromo-4, 4-dimethyl-3, 4-dihydro-2H-thiochromene | 6-Bromo-3, 4-dihydro-4, 4-dimethyl-2H-1-benzothiopyran | 6-bromo-4

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CCSC2=C1C=C(C=C2)Br)C
• IUPAC Name: 6-bromo-4,4-dimethyl-2,3-dihydrothiochromene
• InChIKey: FLNJCJQFSGXLIR-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrS/c1-11(2)5-6-13-10-4-3-8(12)7-9(10)11/h3-4,7H,5-6H2,1-2H3
• Isomeric SMILES: CC1(CCSC2=C1C=C(C=C2)Br)C
• Molecular Weight: 257.2
• Reaxy-Rn: 13262775
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13262775&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Alkylarylthioethers Thiopyrans Benzenoids Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl thioether - Alkylarylthioether - Benzenoid - Thiopyran - Aryl halide - Aryl bromide - Thioether - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
• 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: 257.190 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 255.992 Da
• Monoisotopic Mass: 255.992 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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