2-(4-bromobutyl)-5-methoxythiophene

C9H13BrOS — CID 22115179

IUPAC2-(4-bromobutyl)-5-methoxythiophene
SMILESCOc1ccc(CCCCBr)s1
InChIInChI=1S/C9H13BrOS/c1-11-9-6-5-8(12-9)4-2-3-7-10/h5-6H,2-4,7H2,1H3
InChIKeySBWAWVHDCORUER-UHFFFAOYSA-N
MW249.17 g/mol
LogP3.47
Rot. Bonds5

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

2-(4-bromobutyl)-5-methoxythiophene (PubChem CID 22115179) has the molecular formula C9H13BrOS and a molecular weight of 249.17 g/mol. Its IUPAC name is 2-(4-bromobutyl)-5-methoxythiophene.

Molecular Properties

Compound Name2-(4-bromobutyl)-5-methoxythiophene
PubChem CID22115179
Molecular FormulaC9H13BrOS
Molecular Weight249.17 g/mol
Exact Mass247.99
IUPAC Name2-(4-bromobutyl)-5-methoxythiophene
SMILESCOc1ccc(CCCCBr)s1
InChIInChI=1S/C9H13BrOS/c1-11-9-6-5-8(12-9)4-2-3-7-10/h5-6H,2-4,7H2,1H3
InChIKeySBWAWVHDCORUER-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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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Related Compounds

2-(5-methoxythiophen-2-yl)ethanamine
CID 96735747
2-(4-bromobutyl)-5-octylthiophene
CID 132557960
2-ethyl-5-methoxythiophene
CID 59502951
methyl 5-(3-bromopropyl)thiophene-2-carboxylate
CID 10777926
5-(3-bromopropyl)-2-methoxy-1,3-thiazole
CID 130593249
2-(8-bromooctyl)-5-thiophen-2-ylthiophene
CID 11013746
N-[(5-methoxythiophen-2-yl)methyl]hexan-1-amine
CID 115702222
[5-(5-methoxythiophen-2-yl)thiophen-2-yl]methanol
CID 164648576
N-[(5-methoxythiophen-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 115702501
(5-hexylthiophen-2-yl) carbonochloridate
CID 175435887
2,5-diheptylthiophene
CID 607114
disodium;(5-butylthiophen-2-yl)oxy-dioxidoborane
CID 66625740

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-5-methoxythiophene?
The IUPAC name of 2-(4-bromobutyl)-5-methoxythiophene (CID 22115179) is 2-(4-bromobutyl)-5-methoxythiophene.
What is the SMILES notation for 2-(4-bromobutyl)-5-methoxythiophene?
The canonical SMILES for 2-(4-bromobutyl)-5-methoxythiophene is COc1ccc(CCCCBr)s1.
What is the InChIKey of 2-(4-bromobutyl)-5-methoxythiophene?
The InChIKey is SBWAWVHDCORUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrOS/c1-11-9-6-5-8(12-9)4-2-3-7-10/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-(4-bromobutyl)-5-methoxythiophene?
2-(4-bromobutyl)-5-methoxythiophene has a molecular weight of 249.17 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-5-methoxythiophene is sourced from PubChem (CID 22115179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).