1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone

C12H11BrO2S2 — CID 159898039

IUPAC1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone
SMILESCC(=O)c1ccsc1.CC(=O)c1csc(Br)c1
InChIInChI=1S/C6H5BrOS.C6H6OS/c1-4(8)5-2-6(7)9-3-5;1-5(7)6-2-3-8-4-6/h2-3H,1H3;2-4H,1H3
InChIKeyNVPDZAANKUMRIX-UHFFFAOYSA-N
MW331.26 g/mol
LogP4.66
Rot. Bonds2

About 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone

1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone (PubChem CID 159898039) has the molecular formula C12H11BrO2S2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone
PubChem CID159898039
Molecular FormulaC12H11BrO2S2
Molecular Weight331.26 g/mol
Exact Mass329.94
IUPAC Name1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone
SMILESCC(=O)c1ccsc1.CC(=O)c1csc(Br)c1
InChIInChI=1S/C6H5BrOS.C6H6OS/c1-4(8)5-2-6(7)9-3-5;1-5(7)6-2-3-8-4-6/h2-3H,1H3;2-4H,1H3
InChIKeyNVPDZAANKUMRIX-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone?
The IUPAC name of 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone (CID 159898039) is 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone?
The canonical SMILES for 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone is CC(=O)c1ccsc1.CC(=O)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone?
The InChIKey is NVPDZAANKUMRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrOS.C6H6OS/c1-4(8)5-2-6(7)9-3-5;1-5(7)6-2-3-8-4-6/h2-3H,1H3;2-4H,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone?
1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone has a molecular weight of 331.26 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)ethanone;1-thiophen-3-ylethanone is sourced from PubChem (CID 159898039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).