2-bromo-5-(octan-2-yloxymethyl)thiophene

C13H21BrOS — CID 63456546

IUPAC2-bromo-5-(octan-2-yloxymethyl)thiophene
SMILESCCCCCCC(C)OCc1ccc(Br)s1
InChIInChI=1S/C13H21BrOS/c1-3-4-5-6-7-11(2)15-10-12-8-9-13(14)16-12/h8-9,11H,3-7,10H2,1-2H3
InChIKeyZPLIFBPPYAUWKX-UHFFFAOYSA-N
MW305.28 g/mol
LogP5.39
Rot. Bonds8

About 2-bromo-5-(octan-2-yloxymethyl)thiophene

2-bromo-5-(octan-2-yloxymethyl)thiophene (PubChem CID 63456546) has the molecular formula C13H21BrOS and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-bromo-5-(octan-2-yloxymethyl)thiophene.

Molecular Properties

Compound Name2-bromo-5-(octan-2-yloxymethyl)thiophene
PubChem CID63456546
Molecular FormulaC13H21BrOS
Molecular Weight305.28 g/mol
Exact Mass304.05
IUPAC Name2-bromo-5-(octan-2-yloxymethyl)thiophene
SMILESCCCCCCC(C)OCc1ccc(Br)s1
InChIInChI=1S/C13H21BrOS/c1-3-4-5-6-7-11(2)15-10-12-8-9-13(14)16-12/h8-9,11H,3-7,10H2,1-2H3
InChIKeyZPLIFBPPYAUWKX-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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'}

Analyze 2-bromo-5-(octan-2-yloxymethyl)thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[[5-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558196
2-bromo-5-(octoxymethyl)thiophene
CID 63457717
N-[(5-bromothiophen-2-yl)methyl]heptan-2-amine
CID 43399889
5-(octan-2-yloxymethyl)-N-propyl-1,3-thiazol-2-amine
CID 79774300
(2S)-2-[(5-bromothiophen-2-yl)methoxy]propanoic acid
CID 104875968
2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene
CID 63457034
2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
2-bromo-5-(1-bromoheptyl)thiophene
CID 114753618
2-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide
CID 67148163
2-(octan-2-yloxymethyl)aniline
CID 43127032
2-ethoxytridecane
CID 54143367
1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone
CID 43800051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(octan-2-yloxymethyl)thiophene?
The IUPAC name of 2-bromo-5-(octan-2-yloxymethyl)thiophene (CID 63456546) is 2-bromo-5-(octan-2-yloxymethyl)thiophene.
What is the SMILES notation for 2-bromo-5-(octan-2-yloxymethyl)thiophene?
The canonical SMILES for 2-bromo-5-(octan-2-yloxymethyl)thiophene is CCCCCCC(C)OCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-(octan-2-yloxymethyl)thiophene?
The InChIKey is ZPLIFBPPYAUWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrOS/c1-3-4-5-6-7-11(2)15-10-12-8-9-13(14)16-12/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 2-bromo-5-(octan-2-yloxymethyl)thiophene?
2-bromo-5-(octan-2-yloxymethyl)thiophene has a molecular weight of 305.28 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(octan-2-yloxymethyl)thiophene is sourced from PubChem (CID 63456546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).