5-bromo-3-hexyl-2,3-dihydrothiophene

C10H17BrS — CID 123501371

IUPAC5-bromo-3-hexyl-2,3-dihydrothiophene
SMILESCCCCCCC1C=C(Br)SC1
InChIInChI=1S/C10H17BrS/c1-2-3-4-5-6-9-7-10(11)12-8-9/h7,9H,2-6,8H2,1H3
InChIKeyFYWHPAZEXFFCBD-UHFFFAOYSA-N
MW249.22 g/mol
LogP4.56
Rot. Bonds5

About 5-bromo-3-hexyl-2,3-dihydrothiophene

5-bromo-3-hexyl-2,3-dihydrothiophene (PubChem CID 123501371) has the molecular formula C10H17BrS and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-bromo-3-hexyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-bromo-3-hexyl-2,3-dihydrothiophene
PubChem CID123501371
Molecular FormulaC10H17BrS
Molecular Weight249.22 g/mol
Exact Mass248.02
IUPAC Name5-bromo-3-hexyl-2,3-dihydrothiophene
SMILESCCCCCCC1C=C(Br)SC1
InChIInChI=1S/C10H17BrS/c1-2-3-4-5-6-9-7-10(11)12-8-9/h7,9H,2-6,8H2,1H3
InChIKeyFYWHPAZEXFFCBD-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hexyl-2,3-dihydrothiophene?
The IUPAC name of 5-bromo-3-hexyl-2,3-dihydrothiophene (CID 123501371) is 5-bromo-3-hexyl-2,3-dihydrothiophene.
What is the SMILES notation for 5-bromo-3-hexyl-2,3-dihydrothiophene?
The canonical SMILES for 5-bromo-3-hexyl-2,3-dihydrothiophene is CCCCCCC1C=C(Br)SC1.
What is the InChIKey of 5-bromo-3-hexyl-2,3-dihydrothiophene?
The InChIKey is FYWHPAZEXFFCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrS/c1-2-3-4-5-6-9-7-10(11)12-8-9/h7,9H,2-6,8H2,1H3.
What are the key properties of 5-bromo-3-hexyl-2,3-dihydrothiophene?
5-bromo-3-hexyl-2,3-dihydrothiophene has a molecular weight of 249.22 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hexyl-2,3-dihydrothiophene is sourced from PubChem (CID 123501371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).