2-bromo-5-(octoxymethyl)thiophene

C13H21BrOS — CID 63457717

IUPAC2-bromo-5-(octoxymethyl)thiophene
SMILESCCCCCCCCOCc1ccc(Br)s1
InChIInChI=1S/C13H21BrOS/c1-2-3-4-5-6-7-10-15-11-12-8-9-13(14)16-12/h8-9H,2-7,10-11H2,1H3
InChIKeyKXNGHQMUOYZLGC-UHFFFAOYSA-N
MW305.28 g/mol
LogP5.39
Rot. Bonds9

About 2-bromo-5-(octoxymethyl)thiophene

2-bromo-5-(octoxymethyl)thiophene (PubChem CID 63457717) has the molecular formula C13H21BrOS and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-bromo-5-(octoxymethyl)thiophene.

Molecular Properties

Compound Name2-bromo-5-(octoxymethyl)thiophene
PubChem CID63457717
Molecular FormulaC13H21BrOS
Molecular Weight305.28 g/mol
Exact Mass304.05
IUPAC Name2-bromo-5-(octoxymethyl)thiophene
SMILESCCCCCCCCOCc1ccc(Br)s1
InChIInChI=1S/C13H21BrOS/c1-2-3-4-5-6-7-10-15-11-12-8-9-13(14)16-12/h8-9H,2-7,10-11H2,1H3
InChIKeyKXNGHQMUOYZLGC-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.28
LogP ≤ 55.39
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

2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene
CID 66224927
2-bromo-5-(octan-2-yloxymethyl)thiophene
CID 63456546
N-[[5-(octoxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 107558214
2-bromo-5-dodecoxythiophene
CID 151403280
2-bromo-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]thiophene
CID 112588661
N-[[5-(hexoxymethyl)thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107558203
2-(hexoxymethyl)thiophene
CID 57182867
N-benzyl-3-[(5-bromothiophen-2-yl)methoxy]propan-1-amine
CID 114782979
2-chloro-5-(hexoxymethyl)-1,3-thiazole
CID 79765509
2-methyl-5-(octoxymethyl)furan
CID 21314380
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
2-ethyl-5-(propoxymethyl)thiophene
CID 54508933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(octoxymethyl)thiophene?
The IUPAC name of 2-bromo-5-(octoxymethyl)thiophene (CID 63457717) is 2-bromo-5-(octoxymethyl)thiophene.
What is the SMILES notation for 2-bromo-5-(octoxymethyl)thiophene?
The canonical SMILES for 2-bromo-5-(octoxymethyl)thiophene is CCCCCCCCOCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-(octoxymethyl)thiophene?
The InChIKey is KXNGHQMUOYZLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrOS/c1-2-3-4-5-6-7-10-15-11-12-8-9-13(14)16-12/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 2-bromo-5-(octoxymethyl)thiophene?
2-bromo-5-(octoxymethyl)thiophene has a molecular weight of 305.28 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(octoxymethyl)thiophene is sourced from PubChem (CID 63457717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).