3-(4-bromobutyl)thiophene

C8H11BrS — CID 14591111

IUPAC3-(4-bromobutyl)thiophene
SMILESBrCCCCc1ccsc1
InChIInChI=1S/C8H11BrS/c9-5-2-1-3-8-4-6-10-7-8/h4,6-7H,1-3,5H2
InChIKeyXFIFYELOTVCAQQ-UHFFFAOYSA-N
MW219.15 g/mol
LogP3.47
Rot. Bonds4

About 3-(4-bromobutyl)thiophene

3-(4-bromobutyl)thiophene (PubChem CID 14591111) has the molecular formula C8H11BrS and a molecular weight of 219.15 g/mol. Its IUPAC name is 3-(4-bromobutyl)thiophene.

Molecular Properties

Compound Name3-(4-bromobutyl)thiophene
PubChem CID14591111
Molecular FormulaC8H11BrS
Molecular Weight219.15 g/mol
Exact Mass217.98
IUPAC Name3-(4-bromobutyl)thiophene
SMILESBrCCCCc1ccsc1
InChIInChI=1S/C8H11BrS/c9-5-2-1-3-8-4-6-10-7-8/h4,6-7H,1-3,5H2
InChIKeyXFIFYELOTVCAQQ-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 53.47
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 3-(4-bromobutyl)thiophene?
The IUPAC name of 3-(4-bromobutyl)thiophene (CID 14591111) is 3-(4-bromobutyl)thiophene.
What is the SMILES notation for 3-(4-bromobutyl)thiophene?
The canonical SMILES for 3-(4-bromobutyl)thiophene is BrCCCCc1ccsc1.
What is the InChIKey of 3-(4-bromobutyl)thiophene?
The InChIKey is XFIFYELOTVCAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS/c9-5-2-1-3-8-4-6-10-7-8/h4,6-7H,1-3,5H2.
What are the key properties of 3-(4-bromobutyl)thiophene?
3-(4-bromobutyl)thiophene has a molecular weight of 219.15 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)thiophene is sourced from PubChem (CID 14591111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).