2,5-dibromo-3-decylthiophene

C14H22Br2S — CID 4218617

IUPAC2,5-dibromo-3-decylthiophene
SMILESCCCCCCCCCCc1cc(Br)sc1Br
InChIInChI=1S/C14H22Br2S/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h11H,2-10H2,1H3
InChIKeyCQDSRZZKSUNTSB-UHFFFAOYSA-N
MW382.21 g/mol
LogP6.96
Rot. Bonds9

About 2,5-dibromo-3-decylthiophene

2,5-dibromo-3-decylthiophene (PubChem CID 4218617) has the molecular formula C14H22Br2S and a molecular weight of 382.21 g/mol. Its IUPAC name is 2,5-dibromo-3-decylthiophene.

Molecular Properties

Compound Name2,5-dibromo-3-decylthiophene
PubChem CID4218617
Molecular FormulaC14H22Br2S
Molecular Weight382.21 g/mol
Exact Mass379.98
IUPAC Name2,5-dibromo-3-decylthiophene
SMILESCCCCCCCCCCc1cc(Br)sc1Br
InChIInChI=1S/C14H22Br2S/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h11H,2-10H2,1H3
InChIKeyCQDSRZZKSUNTSB-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.21
LogP ≤ 56.96
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-decylthiophene?
The IUPAC name of 2,5-dibromo-3-decylthiophene (CID 4218617) is 2,5-dibromo-3-decylthiophene.
What is the SMILES notation for 2,5-dibromo-3-decylthiophene?
The canonical SMILES for 2,5-dibromo-3-decylthiophene is CCCCCCCCCCc1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-decylthiophene?
The InChIKey is CQDSRZZKSUNTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2S/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h11H,2-10H2,1H3.
What are the key properties of 2,5-dibromo-3-decylthiophene?
2,5-dibromo-3-decylthiophene has a molecular weight of 382.21 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-decylthiophene is sourced from PubChem (CID 4218617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).