3-bromo-4-butylthiophene

C8H11BrS — CID 12502679

IUPAC3-bromo-4-butylthiophene
SMILESCCCCc1cscc1Br
InChIInChI=1S/C8H11BrS/c1-2-3-4-7-5-10-6-8(7)9/h5-6H,2-4H2,1H3
InChIKeyNFCNLBNYZFRDHL-UHFFFAOYSA-N
MW219.15 g/mol
LogP3.85
Rot. Bonds3

About 3-bromo-4-butylthiophene

3-bromo-4-butylthiophene (PubChem CID 12502679) has the molecular formula C8H11BrS and a molecular weight of 219.15 g/mol. Its IUPAC name is 3-bromo-4-butylthiophene.

Molecular Properties

Compound Name3-bromo-4-butylthiophene
PubChem CID12502679
Molecular FormulaC8H11BrS
Molecular Weight219.15 g/mol
Exact Mass217.98
IUPAC Name3-bromo-4-butylthiophene
SMILESCCCCc1cscc1Br
InChIInChI=1S/C8H11BrS/c1-2-3-4-7-5-10-6-8(7)9/h5-6H,2-4H2,1H3
InChIKeyNFCNLBNYZFRDHL-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butylthiophene?
The IUPAC name of 3-bromo-4-butylthiophene (CID 12502679) is 3-bromo-4-butylthiophene.
What is the SMILES notation for 3-bromo-4-butylthiophene?
The canonical SMILES for 3-bromo-4-butylthiophene is CCCCc1cscc1Br.
What is the InChIKey of 3-bromo-4-butylthiophene?
The InChIKey is NFCNLBNYZFRDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS/c1-2-3-4-7-5-10-6-8(7)9/h5-6H,2-4H2,1H3.
What are the key properties of 3-bromo-4-butylthiophene?
3-bromo-4-butylthiophene has a molecular weight of 219.15 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butylthiophene is sourced from PubChem (CID 12502679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).