3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran

C13H15BrOS — CID 63439268

IUPAC3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
SMILESCCc1ccc(C(Br)c2cc(C)oc2C)s1
InChIInChI=1S/C13H15BrOS/c1-4-10-5-6-12(16-10)13(14)11-7-8(2)15-9(11)3/h5-7,13H,4H2,1-3H3
InChIKeyAYWDMIYQAQGWRN-UHFFFAOYSA-N
MW299.23 g/mol
LogP5.00
Rot. Bonds3

About 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran

3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran (PubChem CID 63439268) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran.

Molecular Properties

Compound Name3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
PubChem CID63439268
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC Name3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
SMILESCCc1ccc(C(Br)c2cc(C)oc2C)s1
InChIInChI=1S/C13H15BrOS/c1-4-10-5-6-12(16-10)13(14)11-7-8(2)15-9(11)3/h5-7,13H,4H2,1-3H3
InChIKeyAYWDMIYQAQGWRN-UHFFFAOYSA-N
XLogP5.00
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.23
LogP ≤ 55.00
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

(2,5-dimethylfuran-3-yl)-(5-ethylthiophen-2-yl)methanol
CID 61099322
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440927
2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 106862993
2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene
CID 63438170
2-[bromo-(5-bromo-2-chlorophenyl)methyl]-5-ethylthiophene
CID 63439227
3-bromo-5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835721
2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene
CID 107477597
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
CID 107991596
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene
CID 106880074
2-[bromo-(5-methylthiophen-3-yl)methyl]-5-ethylthiophene
CID 130763345
5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764860
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran?
The IUPAC name of 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran (CID 63439268) is 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran.
What is the SMILES notation for 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran?
The canonical SMILES for 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran is CCc1ccc(C(Br)c2cc(C)oc2C)s1.
What is the InChIKey of 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran?
The InChIKey is AYWDMIYQAQGWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c1-4-10-5-6-12(16-10)13(14)11-7-8(2)15-9(11)3/h5-7,13H,4H2,1-3H3.
What are the key properties of 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran?
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran has a molecular weight of 299.23 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran is sourced from PubChem (CID 63439268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).