5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

C13H9Br3OS — CID 104543607

IUPAC5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESBrc1cc2c(c(C(Br)c3sccc3Br)c1)OCC2
InChIInChI=1S/C13H9Br3OS/c14-8-5-7-1-3-17-12(7)9(6-8)11(16)13-10(15)2-4-18-13/h2,4-6,11H,1,3H2
InChIKeyIZCLTSLOYRFVIS-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.69
Rot. Bonds2

About 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543607) has the molecular formula C13H9Br3OS and a molecular weight of 452.99 g/mol. Its IUPAC name is 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543607
Molecular FormulaC13H9Br3OS
Molecular Weight452.99 g/mol
Exact Mass449.79
IUPAC Name5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESBrc1cc2c(c(C(Br)c3sccc3Br)c1)OCC2
InChIInChI=1S/C13H9Br3OS/c14-8-5-7-1-3-17-12(7)9(6-8)11(16)13-10(15)2-4-18-13/h2,4-6,11H,1,3H2
InChIKeyIZCLTSLOYRFVIS-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.69
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

(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3-ethylthiophen-2-yl)methanamine
CID 104541518
5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543484
5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543596
(3-bromothiophen-2-yl)-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)methanol
CID 114279846
5-bromo-7-[bromo-(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543622
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543584
5-bromo-7-[bromo-(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 113425206
7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran
CID 104543522
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromo-2-methylphenyl)methanol
CID 104543001
N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545637

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 104543607) is 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Brc1cc2c(c(C(Br)c3sccc3Br)c1)OCC2.
What is the InChIKey of 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is IZCLTSLOYRFVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br3OS/c14-8-5-7-1-3-17-12(7)9(6-8)11(16)13-10(15)2-4-18-13/h2,4-6,11H,1,3H2.
What are the key properties of 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 452.99 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).