2-bromo-4-(butoxymethyl)thiophene

C9H13BrOS — CID 123709365

IUPAC2-bromo-4-(butoxymethyl)thiophene
SMILESCCCCOCc1csc(Br)c1
InChIInChI=1S/C9H13BrOS/c1-2-3-4-11-6-8-5-9(10)12-7-8/h5,7H,2-4,6H2,1H3
InChIKeyOYLAPEKTULRNIR-UHFFFAOYSA-N
MW249.17 g/mol
LogP3.83
Rot. Bonds5

About 2-bromo-4-(butoxymethyl)thiophene

2-bromo-4-(butoxymethyl)thiophene (PubChem CID 123709365) has the molecular formula C9H13BrOS and a molecular weight of 249.17 g/mol. Its IUPAC name is 2-bromo-4-(butoxymethyl)thiophene.

Molecular Properties

Compound Name2-bromo-4-(butoxymethyl)thiophene
PubChem CID123709365
Molecular FormulaC9H13BrOS
Molecular Weight249.17 g/mol
Exact Mass247.99
IUPAC Name2-bromo-4-(butoxymethyl)thiophene
SMILESCCCCOCc1csc(Br)c1
InChIInChI=1S/C9H13BrOS/c1-2-3-4-11-6-8-5-9(10)12-7-8/h5,7H,2-4,6H2,1H3
InChIKeyOYLAPEKTULRNIR-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 104809821
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CID 91719120
2,6-dibromo-4-(hexoxymethyl)pyridine
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CID 145341806
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CID 57131464
2-[2-(5-bromothiophen-3-yl)ethoxy]ethanol
CID 67252065
lithium;butoxymethylbenzene;hydride
CID 175482454
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
(5-bromothiophen-3-yl)methanamine
CID 23533436
5-bromo-N-octan-4-ylthiophene-3-carboxamide
CID 106025537

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(butoxymethyl)thiophene?
The IUPAC name of 2-bromo-4-(butoxymethyl)thiophene (CID 123709365) is 2-bromo-4-(butoxymethyl)thiophene.
What is the SMILES notation for 2-bromo-4-(butoxymethyl)thiophene?
The canonical SMILES for 2-bromo-4-(butoxymethyl)thiophene is CCCCOCc1csc(Br)c1.
What is the InChIKey of 2-bromo-4-(butoxymethyl)thiophene?
The InChIKey is OYLAPEKTULRNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrOS/c1-2-3-4-11-6-8-5-9(10)12-7-8/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-bromo-4-(butoxymethyl)thiophene?
2-bromo-4-(butoxymethyl)thiophene has a molecular weight of 249.17 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(butoxymethyl)thiophene is sourced from PubChem (CID 123709365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).