5-bromo-2-ethenyl-3-hexylthiophene

C12H17BrS — CID 58338898

IUPAC5-bromo-2-ethenyl-3-hexylthiophene
SMILESC=Cc1sc(Br)cc1CCCCCC
InChIInChI=1S/C12H17BrS/c1-3-5-6-7-8-10-9-12(13)14-11(10)4-2/h4,9H,2-3,5-8H2,1H3
InChIKeyFCVPPCFBTCSFSO-UHFFFAOYSA-N
MW273.24 g/mol
LogP5.28
Rot. Bonds6

About 5-bromo-2-ethenyl-3-hexylthiophene

5-bromo-2-ethenyl-3-hexylthiophene (PubChem CID 58338898) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 5-bromo-2-ethenyl-3-hexylthiophene.

Molecular Properties

Compound Name5-bromo-2-ethenyl-3-hexylthiophene
PubChem CID58338898
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name5-bromo-2-ethenyl-3-hexylthiophene
SMILESC=Cc1sc(Br)cc1CCCCCC
InChIInChI=1S/C12H17BrS/c1-3-5-6-7-8-10-9-12(13)14-11(10)4-2/h4,9H,2-3,5-8H2,1H3
InChIKeyFCVPPCFBTCSFSO-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.24
LogP ≤ 55.28
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-2-ethenyl-3-hexylthiophene?
The IUPAC name of 5-bromo-2-ethenyl-3-hexylthiophene (CID 58338898) is 5-bromo-2-ethenyl-3-hexylthiophene.
What is the SMILES notation for 5-bromo-2-ethenyl-3-hexylthiophene?
The canonical SMILES for 5-bromo-2-ethenyl-3-hexylthiophene is C=Cc1sc(Br)cc1CCCCCC.
What is the InChIKey of 5-bromo-2-ethenyl-3-hexylthiophene?
The InChIKey is FCVPPCFBTCSFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-3-5-6-7-8-10-9-12(13)14-11(10)4-2/h4,9H,2-3,5-8H2,1H3.
What are the key properties of 5-bromo-2-ethenyl-3-hexylthiophene?
5-bromo-2-ethenyl-3-hexylthiophene has a molecular weight of 273.24 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethenyl-3-hexylthiophene is sourced from PubChem (CID 58338898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).