2,4-dibromo-3-octylthiophene

C12H18Br2S — CID 68950388

IUPAC2,4-dibromo-3-octylthiophene
SMILESCCCCCCCCc1c(Br)csc1Br
InChIInChI=1S/C12H18Br2S/c1-2-3-4-5-6-7-8-10-11(13)9-15-12(10)14/h9H,2-8H2,1H3
InChIKeyZGWATKHRJOBOKR-UHFFFAOYSA-N
MW354.15 g/mol
LogP6.18
Rot. Bonds7

About 2,4-dibromo-3-octylthiophene

2,4-dibromo-3-octylthiophene (PubChem CID 68950388) has the molecular formula C12H18Br2S and a molecular weight of 354.15 g/mol. Its IUPAC name is 2,4-dibromo-3-octylthiophene.

Molecular Properties

Compound Name2,4-dibromo-3-octylthiophene
PubChem CID68950388
Molecular FormulaC12H18Br2S
Molecular Weight354.15 g/mol
Exact Mass351.95
IUPAC Name2,4-dibromo-3-octylthiophene
SMILESCCCCCCCCc1c(Br)csc1Br
InChIInChI=1S/C12H18Br2S/c1-2-3-4-5-6-7-8-10-11(13)9-15-12(10)14/h9H,2-8H2,1H3
InChIKeyZGWATKHRJOBOKR-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.15
LogP ≤ 56.18
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 2,4-dibromo-3-octylthiophene?
The IUPAC name of 2,4-dibromo-3-octylthiophene (CID 68950388) is 2,4-dibromo-3-octylthiophene.
What is the SMILES notation for 2,4-dibromo-3-octylthiophene?
The canonical SMILES for 2,4-dibromo-3-octylthiophene is CCCCCCCCc1c(Br)csc1Br.
What is the InChIKey of 2,4-dibromo-3-octylthiophene?
The InChIKey is ZGWATKHRJOBOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2S/c1-2-3-4-5-6-7-8-10-11(13)9-15-12(10)14/h9H,2-8H2,1H3.
What are the key properties of 2,4-dibromo-3-octylthiophene?
2,4-dibromo-3-octylthiophene has a molecular weight of 354.15 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-octylthiophene is sourced from PubChem (CID 68950388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).