2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene

C13H11Br2ClOS — CID 55198913

IUPAC2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
SMILESCCOc1ccccc1C(Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2ClOS/c1-2-17-10-6-4-3-5-8(10)12(16)9-7-11(14)18-13(9)15/h3-7,12H,2H2,1H3
InChIKeyBRMICUFLEZEGLC-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.00
Rot. Bonds4

About 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene

2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene (PubChem CID 55198913) has the molecular formula C13H11Br2ClOS and a molecular weight of 410.56 g/mol. Its IUPAC name is 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
PubChem CID55198913
Molecular FormulaC13H11Br2ClOS
Molecular Weight410.56 g/mol
Exact Mass407.86
IUPAC Name2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
SMILESCCOc1ccccc1C(Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2ClOS/c1-2-17-10-6-4-3-5-8(10)12(16)9-7-11(14)18-13(9)15/h3-7,12H,2H2,1H3
InChIKeyBRMICUFLEZEGLC-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene (CID 55198913) is 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene is CCOc1ccccc1C(Cl)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene?
The InChIKey is BRMICUFLEZEGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClOS/c1-2-17-10-6-4-3-5-8(10)12(16)9-7-11(14)18-13(9)15/h3-7,12H,2H2,1H3.
What are the key properties of 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene has a molecular weight of 410.56 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 55198913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).