4-Bromo-3,6-dihydro-2H-thiopyran
PubChem CID
53217000
Structure
Molecular Formula
Synonyms
- 4-BROMO-3,6-DIHYDRO-2H-THIOPYRAN
- 1255574-60-7
- 2H-Thiopyran, 4-bromo-3,6-dihydro-
- MFCD17214262
- DTXSID40682107
Molecular Weight
179.08 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2011-06-21
- Modify:2025-01-18
Chemical Structure Depiction
4-bromo-3,6-dihydro-2H-thiopyran
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C5H7BrS/c6-5-1-3-7-4-2-5/h1H,2-4H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
OPHPCGQRHLCGSW-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1CSCC=C1Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C5H7BrS
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
179.08 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
177.94518 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
177.94518 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
25.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
88.1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OPHPCGQRHLCGSW-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4-Bromo-3,6-dihydro-2H-thiopyranhttps://commonchemistry.cas.org/detail?cas_rn=1255574-60-7
- EPA DSSTox4-Bromo-3,6-dihydro-2H-thiopyranhttps://comptox.epa.gov/dashboard/DTXSID40682107
- Wikidata4-Bromo-3,6-dihydro-2H-thiopyranhttps://www.wikidata.org/wiki/Q82606381
- PubChem
- PATENTSCOPE (WIPO)SID 463968769https://pubchem.ncbi.nlm.nih.gov/substance/463968769
CONTENTS