2-(4-bromobutyl)-5-octylthiophene

C16H27BrS — CID 132557960

IUPAC2-(4-bromobutyl)-5-octylthiophene
SMILESCCCCCCCCc1ccc(CCCCBr)s1
InChIInChI=1S/C16H27BrS/c1-2-3-4-5-6-7-10-15-12-13-16(18-15)11-8-9-14-17/h12-13H,2-11,14H2,1H3
InChIKeyOZTAQTYNNRTHFP-UHFFFAOYSA-N
MW331.36 g/mol
LogP6.37
Rot. Bonds11

About 2-(4-bromobutyl)-5-octylthiophene

2-(4-bromobutyl)-5-octylthiophene (PubChem CID 132557960) has the molecular formula C16H27BrS and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-(4-bromobutyl)-5-octylthiophene.

Molecular Properties

Compound Name2-(4-bromobutyl)-5-octylthiophene
PubChem CID132557960
Molecular FormulaC16H27BrS
Molecular Weight331.36 g/mol
Exact Mass330.10
IUPAC Name2-(4-bromobutyl)-5-octylthiophene
SMILESCCCCCCCCc1ccc(CCCCBr)s1
InChIInChI=1S/C16H27BrS/c1-2-3-4-5-6-7-10-15-12-13-16(18-15)11-8-9-14-17/h12-13H,2-11,14H2,1H3
InChIKeyOZTAQTYNNRTHFP-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-bromobutyl)-5-octylthiophene?
The IUPAC name of 2-(4-bromobutyl)-5-octylthiophene (CID 132557960) is 2-(4-bromobutyl)-5-octylthiophene.
What is the SMILES notation for 2-(4-bromobutyl)-5-octylthiophene?
The canonical SMILES for 2-(4-bromobutyl)-5-octylthiophene is CCCCCCCCc1ccc(CCCCBr)s1.
What is the InChIKey of 2-(4-bromobutyl)-5-octylthiophene?
The InChIKey is OZTAQTYNNRTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrS/c1-2-3-4-5-6-7-10-15-12-13-16(18-15)11-8-9-14-17/h12-13H,2-11,14H2,1H3.
What are the key properties of 2-(4-bromobutyl)-5-octylthiophene?
2-(4-bromobutyl)-5-octylthiophene has a molecular weight of 331.36 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-5-octylthiophene is sourced from PubChem (CID 132557960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).