1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone

C7H6BrClOS — CID 165141299

IUPAC1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone
SMILESCC(=O)c1cc(Cl)c(CBr)s1
InChIInChI=1S/C7H6BrClOS/c1-4(10)6-2-5(9)7(3-8)11-6/h2H,3H2,1H3
InChIKeyXYIOUIHQJKFKNU-UHFFFAOYSA-N
MW253.55 g/mol
LogP3.50
Rot. Bonds2

About 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone

1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone (PubChem CID 165141299) has the molecular formula C7H6BrClOS and a molecular weight of 253.55 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone
PubChem CID165141299
Molecular FormulaC7H6BrClOS
Molecular Weight253.55 g/mol
Exact Mass251.90
IUPAC Name1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone
SMILESCC(=O)c1cc(Cl)c(CBr)s1
InChIInChI=1S/C7H6BrClOS/c1-4(10)6-2-5(9)7(3-8)11-6/h2H,3H2,1H3
InChIKeyXYIOUIHQJKFKNU-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.55
LogP ≤ 53.50
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 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone (CID 165141299) is 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone is CC(=O)c1cc(Cl)c(CBr)s1.
What is the InChIKey of 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone?
The InChIKey is XYIOUIHQJKFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClOS/c1-4(10)6-2-5(9)7(3-8)11-6/h2H,3H2,1H3.
What are the key properties of 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone?
1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone has a molecular weight of 253.55 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-4-chlorothiophen-2-yl]ethanone is sourced from PubChem (CID 165141299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).