2-bromo-3,4-dibutylthiophene

C12H19BrS — CID 11300323

IUPAC2-bromo-3,4-dibutylthiophene
SMILESCCCCc1csc(Br)c1CCCC
InChIInChI=1S/C12H19BrS/c1-3-5-7-10-9-14-12(13)11(10)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyVDYWPJQMILGXDY-UHFFFAOYSA-N
MW275.25 g/mol
LogP5.20
Rot. Bonds6

About 2-bromo-3,4-dibutylthiophene

2-bromo-3,4-dibutylthiophene (PubChem CID 11300323) has the molecular formula C12H19BrS and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-bromo-3,4-dibutylthiophene.

Molecular Properties

Compound Name2-bromo-3,4-dibutylthiophene
PubChem CID11300323
Molecular FormulaC12H19BrS
Molecular Weight275.25 g/mol
Exact Mass274.04
IUPAC Name2-bromo-3,4-dibutylthiophene
SMILESCCCCc1csc(Br)c1CCCC
InChIInChI=1S/C12H19BrS/c1-3-5-7-10-9-14-12(13)11(10)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyVDYWPJQMILGXDY-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dibutylthiophene?
The IUPAC name of 2-bromo-3,4-dibutylthiophene (CID 11300323) is 2-bromo-3,4-dibutylthiophene.
What is the SMILES notation for 2-bromo-3,4-dibutylthiophene?
The canonical SMILES for 2-bromo-3,4-dibutylthiophene is CCCCc1csc(Br)c1CCCC.
What is the InChIKey of 2-bromo-3,4-dibutylthiophene?
The InChIKey is VDYWPJQMILGXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrS/c1-3-5-7-10-9-14-12(13)11(10)8-6-4-2/h9H,3-8H2,1-2H3.
What are the key properties of 2-bromo-3,4-dibutylthiophene?
2-bromo-3,4-dibutylthiophene has a molecular weight of 275.25 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dibutylthiophene is sourced from PubChem (CID 11300323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).