2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene

C9H11Br2ClS — CID 79838303

IUPAC2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene
SMILESCC(C)(CCCl)c1cc(Br)sc1Br
InChIInChI=1S/C9H11Br2ClS/c1-9(2,3-4-12)6-5-7(10)13-8(6)11/h5H,3-4H2,1-2H3
InChIKeyXYWHRQUYMXRXEA-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.18
Rot. Bonds3

About 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene

2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene (PubChem CID 79838303) has the molecular formula C9H11Br2ClS and a molecular weight of 346.52 g/mol. Its IUPAC name is 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene
PubChem CID79838303
Molecular FormulaC9H11Br2ClS
Molecular Weight346.52 g/mol
Exact Mass343.86
IUPAC Name2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene
SMILESCC(C)(CCCl)c1cc(Br)sc1Br
InChIInChI=1S/C9H11Br2ClS/c1-9(2,3-4-12)6-5-7(10)13-8(6)11/h5H,3-4H2,1-2H3
InChIKeyXYWHRQUYMXRXEA-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-chloro-2-methylbutan-2-yl)thiophene?
The IUPAC name of 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene (CID 79838303) is 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene.
What is the SMILES notation for 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene?
The canonical SMILES for 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene is CC(C)(CCCl)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene?
The InChIKey is XYWHRQUYMXRXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2ClS/c1-9(2,3-4-12)6-5-7(10)13-8(6)11/h5H,3-4H2,1-2H3.
What are the key properties of 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene?
2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene has a molecular weight of 346.52 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-(4-chloro-2-methylbutan-2-yl)thiophene is sourced from PubChem (CID 79838303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).