2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene

C11H17BrOS — CID 66224927

IUPAC2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene
SMILESCC(C)(C)CCOCc1ccc(Br)s1
InChIInChI=1S/C11H17BrOS/c1-11(2,3)6-7-13-8-9-4-5-10(12)14-9/h4-5H,6-8H2,1-3H3
InChIKeyKOSRRQJEUUEVSA-UHFFFAOYSA-N
MW277.23 g/mol
LogP4.46
Rot. Bonds4

About 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene

2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene (PubChem CID 66224927) has the molecular formula C11H17BrOS and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene.

Molecular Properties

Compound Name2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene
PubChem CID66224927
Molecular FormulaC11H17BrOS
Molecular Weight277.23 g/mol
Exact Mass276.02
IUPAC Name2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene
SMILESCC(C)(C)CCOCc1ccc(Br)s1
InChIInChI=1S/C11H17BrOS/c1-11(2,3)6-7-13-8-9-4-5-10(12)14-9/h4-5H,6-8H2,1-3H3
InChIKeyKOSRRQJEUUEVSA-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 54.46
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-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]thiophene
CID 112588661
2-bromo-5-(octoxymethyl)thiophene
CID 63457717
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
2-[2-[(5-bromothiophen-2-yl)methoxy]ethyl]pyridine
CID 55206860
1-(5-bromothiophen-2-yl)-4,4-dimethylpentan-2-ol
CID 63890851
N-benzyl-3-[(5-bromothiophen-2-yl)methoxy]propan-1-amine
CID 114782979
2-bromo-5-[(2-fluorophenyl)methoxymethyl]thiophene
CID 63936755
1-(5-bromothiophen-2-yl)-2-phenylpropan-2-amine
CID 62622178
4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol
CID 83075163
4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
CID 116573509
N-[(5-bromothiophen-2-yl)methyl]-2-methylpentan-2-amine
CID 115609606
2-ethyl-5-(propoxymethyl)thiophene
CID 54508933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene?
The IUPAC name of 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene (CID 66224927) is 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene.
What is the SMILES notation for 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene?
The canonical SMILES for 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene is CC(C)(C)CCOCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene?
The InChIKey is KOSRRQJEUUEVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrOS/c1-11(2,3)6-7-13-8-9-4-5-10(12)14-9/h4-5H,6-8H2,1-3H3.
What are the key properties of 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene?
2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene has a molecular weight of 277.23 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,3-dimethylbutoxymethyl)thiophene is sourced from PubChem (CID 66224927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).