2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone

C6H3Br2ClOS — CID 2764204

IUPAC2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone
SMILESO=C(CCl)c1scc(Br)c1Br
InChIInChI=1S/C6H3Br2ClOS/c7-3-2-11-6(5(3)8)4(10)1-9/h2H,1H2
InChIKeyDVHYHNZCCIEQQA-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.69
Rot. Bonds2

About 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone

2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone (PubChem CID 2764204) has the molecular formula C6H3Br2ClOS and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone
PubChem CID2764204
Molecular FormulaC6H3Br2ClOS
Molecular Weight318.42 g/mol
Exact Mass315.80
IUPAC Name2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone
SMILESO=C(CCl)c1scc(Br)c1Br
InChIInChI=1S/C6H3Br2ClOS/c7-3-2-11-6(5(3)8)4(10)1-9/h2H,1H2
InChIKeyDVHYHNZCCIEQQA-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone (CID 2764204) is 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone is O=C(CCl)c1scc(Br)c1Br.
What is the InChIKey of 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone?
The InChIKey is DVHYHNZCCIEQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2ClOS/c7-3-2-11-6(5(3)8)4(10)1-9/h2H,1H2.
What are the key properties of 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone?
2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone has a molecular weight of 318.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-dibromothiophen-2-yl)ethanone is sourced from PubChem (CID 2764204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).