2-(8-bromooctyl)-5-thiophen-2-ylthiophene

C16H21BrS2 — CID 11013746

IUPAC2-(8-bromooctyl)-5-thiophen-2-ylthiophene
SMILESBrCCCCCCCCc1ccc(-c2cccs2)s1
InChIInChI=1S/C16H21BrS2/c17-12-6-4-2-1-3-5-8-14-10-11-16(19-14)15-9-7-13-18-15/h7,9-11,13H,1-6,8,12H2
InChIKeyQVJIFWNVRTUDJM-UHFFFAOYSA-N
MW357.38 g/mol
LogP6.75
Rot. Bonds9

About 2-(8-bromooctyl)-5-thiophen-2-ylthiophene

2-(8-bromooctyl)-5-thiophen-2-ylthiophene (PubChem CID 11013746) has the molecular formula C16H21BrS2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-(8-bromooctyl)-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Name2-(8-bromooctyl)-5-thiophen-2-ylthiophene
PubChem CID11013746
Molecular FormulaC16H21BrS2
Molecular Weight357.38 g/mol
Exact Mass356.03
IUPAC Name2-(8-bromooctyl)-5-thiophen-2-ylthiophene
SMILESBrCCCCCCCCc1ccc(-c2cccs2)s1
InChIInChI=1S/C16H21BrS2/c17-12-6-4-2-1-3-5-8-14-10-11-16(19-14)15-9-7-13-18-15/h7,9-11,13H,1-6,8,12H2
InChIKeyQVJIFWNVRTUDJM-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromooctyl)-5-thiophen-2-ylthiophene?
The IUPAC name of 2-(8-bromooctyl)-5-thiophen-2-ylthiophene (CID 11013746) is 2-(8-bromooctyl)-5-thiophen-2-ylthiophene.
What is the SMILES notation for 2-(8-bromooctyl)-5-thiophen-2-ylthiophene?
The canonical SMILES for 2-(8-bromooctyl)-5-thiophen-2-ylthiophene is BrCCCCCCCCc1ccc(-c2cccs2)s1.
What is the InChIKey of 2-(8-bromooctyl)-5-thiophen-2-ylthiophene?
The InChIKey is QVJIFWNVRTUDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrS2/c17-12-6-4-2-1-3-5-8-14-10-11-16(19-14)15-9-7-13-18-15/h7,9-11,13H,1-6,8,12H2.
What are the key properties of 2-(8-bromooctyl)-5-thiophen-2-ylthiophene?
2-(8-bromooctyl)-5-thiophen-2-ylthiophene has a molecular weight of 357.38 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromooctyl)-5-thiophen-2-ylthiophene is sourced from PubChem (CID 11013746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).