3,4-dibromo-2-octylthiophene

C12H18Br2S — CID 66927520

IUPAC3,4-dibromo-2-octylthiophene
SMILESCCCCCCCCc1scc(Br)c1Br
InChIInChI=1S/C12H18Br2S/c1-2-3-4-5-6-7-8-11-12(14)10(13)9-15-11/h9H,2-8H2,1H3
InChIKeyBQINJQFXJKXSDG-UHFFFAOYSA-N
MW354.15 g/mol
LogP6.18
Rot. Bonds7

About 3,4-dibromo-2-octylthiophene

3,4-dibromo-2-octylthiophene (PubChem CID 66927520) has the molecular formula C12H18Br2S and a molecular weight of 354.15 g/mol. Its IUPAC name is 3,4-dibromo-2-octylthiophene.

Molecular Properties

Compound Name3,4-dibromo-2-octylthiophene
PubChem CID66927520
Molecular FormulaC12H18Br2S
Molecular Weight354.15 g/mol
Exact Mass351.95
IUPAC Name3,4-dibromo-2-octylthiophene
SMILESCCCCCCCCc1scc(Br)c1Br
InChIInChI=1S/C12H18Br2S/c1-2-3-4-5-6-7-8-11-12(14)10(13)9-15-11/h9H,2-8H2,1H3
InChIKeyBQINJQFXJKXSDG-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 3,4-dibromo-2-octylthiophene?
The IUPAC name of 3,4-dibromo-2-octylthiophene (CID 66927520) is 3,4-dibromo-2-octylthiophene.
What is the SMILES notation for 3,4-dibromo-2-octylthiophene?
The canonical SMILES for 3,4-dibromo-2-octylthiophene is CCCCCCCCc1scc(Br)c1Br.
What is the InChIKey of 3,4-dibromo-2-octylthiophene?
The InChIKey is BQINJQFXJKXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2S/c1-2-3-4-5-6-7-8-11-12(14)10(13)9-15-11/h9H,2-8H2,1H3.
What are the key properties of 3,4-dibromo-2-octylthiophene?
3,4-dibromo-2-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 3,4-dibromo-2-octylthiophene is sourced from PubChem (CID 66927520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).