2,5-dibromo-3-hexylthiophene

C10H14Br2S — CID 3936632

IUPAC2,5-dibromo-3-hexylthiophene
SMILESCCCCCCc1cc(Br)sc1Br
InChIInChI=1S/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3
InChIKeyNSYFIAVPXHGRSH-UHFFFAOYSA-N
MW326.10 g/mol
LogP5.40
Rot. Bonds5

About 2,5-dibromo-3-hexylthiophene

2,5-dibromo-3-hexylthiophene (PubChem CID 3936632) has the molecular formula C10H14Br2S and a molecular weight of 326.10 g/mol. Its IUPAC name is 2,5-dibromo-3-hexylthiophene.

Molecular Properties

Compound Name2,5-dibromo-3-hexylthiophene
PubChem CID3936632
Molecular FormulaC10H14Br2S
Molecular Weight326.10 g/mol
Exact Mass323.92
IUPAC Name2,5-dibromo-3-hexylthiophene
SMILESCCCCCCc1cc(Br)sc1Br
InChIInChI=1S/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3
InChIKeyNSYFIAVPXHGRSH-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.10
LogP ≤ 55.40
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 2,5-dibromo-3-hexylthiophene?
The IUPAC name of 2,5-dibromo-3-hexylthiophene (CID 3936632) is 2,5-dibromo-3-hexylthiophene.
What is the SMILES notation for 2,5-dibromo-3-hexylthiophene?
The canonical SMILES for 2,5-dibromo-3-hexylthiophene is CCCCCCc1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-hexylthiophene?
The InChIKey is NSYFIAVPXHGRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3.
What are the key properties of 2,5-dibromo-3-hexylthiophene?
2,5-dibromo-3-hexylthiophene has a molecular weight of 326.10 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-hexylthiophene is sourced from PubChem (CID 3936632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).