2-(3-bromo-4-thiophen-2-ylbutyl)oxane

C13H19BrOS — CID 63950801

IUPAC2-(3-bromo-4-thiophen-2-ylbutyl)oxane
SMILESBrC(CCC1CCCCO1)Cc1cccs1
InChIInChI=1S/C13H19BrOS/c14-11(10-13-5-3-9-16-13)6-7-12-4-1-2-8-15-12/h3,5,9,11-12H,1-2,4,6-8,10H2
InChIKeyGGTMDATUNZDLJE-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.40
Rot. Bonds5

About 2-(3-bromo-4-thiophen-2-ylbutyl)oxane

2-(3-bromo-4-thiophen-2-ylbutyl)oxane (PubChem CID 63950801) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-(3-bromo-4-thiophen-2-ylbutyl)oxane.

Molecular Properties

Compound Name2-(3-bromo-4-thiophen-2-ylbutyl)oxane
PubChem CID63950801
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name2-(3-bromo-4-thiophen-2-ylbutyl)oxane
SMILESBrC(CCC1CCCCO1)Cc1cccs1
InChIInChI=1S/C13H19BrOS/c14-11(10-13-5-3-9-16-13)6-7-12-4-1-2-8-15-12/h3,5,9,11-12H,1-2,4,6-8,10H2
InChIKeyGGTMDATUNZDLJE-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(4-nitrophenyl)butyl]oxane
CID 63951002
N-[2-(oxan-2-yl)ethyl]thiophene-2-carboxamide
CID 103993193
N-(oxolan-2-ylmethyl)-1-thiophen-2-ylpropan-2-amine
CID 63291889
2-(2-bromo-2-cyclohexylethyl)thiophene
CID 63543626
2-(2,8-dibromooctyl)thiophene
CID 174815393
2-[2-bromo-4-(oxolan-2-yl)butyl]-5-methylpyridine
CID 66454874
N-methyl-2-[(2R)-oxolan-2-yl]-N-[(2S)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide
CID 124856489
N-ethyl-1-(oxan-2-yl)-4-thiophen-2-ylbutan-2-amine
CID 113391592
2-[2-(oxan-2-yl)ethylamino]-1-thiophen-2-ylethanol
CID 114135927
1-(oxolan-2-yl)-4-thiophen-2-ylbutan-2-amine
CID 63774614
[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)azanium
CID 7129182
1-(2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951754

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-thiophen-2-ylbutyl)oxane?
The IUPAC name of 2-(3-bromo-4-thiophen-2-ylbutyl)oxane (CID 63950801) is 2-(3-bromo-4-thiophen-2-ylbutyl)oxane.
What is the SMILES notation for 2-(3-bromo-4-thiophen-2-ylbutyl)oxane?
The canonical SMILES for 2-(3-bromo-4-thiophen-2-ylbutyl)oxane is BrC(CCC1CCCCO1)Cc1cccs1.
What is the InChIKey of 2-(3-bromo-4-thiophen-2-ylbutyl)oxane?
The InChIKey is GGTMDATUNZDLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c14-11(10-13-5-3-9-16-13)6-7-12-4-1-2-8-15-12/h3,5,9,11-12H,1-2,4,6-8,10H2.
What are the key properties of 2-(3-bromo-4-thiophen-2-ylbutyl)oxane?
2-(3-bromo-4-thiophen-2-ylbutyl)oxane has a molecular weight of 303.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-thiophen-2-ylbutyl)oxane is sourced from PubChem (CID 63950801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).