1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one

C8H8BrClOS — CID 80531756

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one
SMILESCCCC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H8BrClOS/c1-2-3-6(11)7-4-5(10)8(9)12-7/h4H,2-3H2,1H3
InChIKeySVFRAKHBUKWQFC-UHFFFAOYSA-N
MW267.57 g/mol
LogP4.15
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one

1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one (PubChem CID 80531756) has the molecular formula C8H8BrClOS and a molecular weight of 267.57 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one
PubChem CID80531756
Molecular FormulaC8H8BrClOS
Molecular Weight267.57 g/mol
Exact Mass265.92
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one
SMILESCCCC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H8BrClOS/c1-2-3-6(11)7-4-5(10)8(9)12-7/h4H,2-3H2,1H3
InChIKeySVFRAKHBUKWQFC-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one (CID 80531756) is 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one is CCCC(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one?
The InChIKey is SVFRAKHBUKWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClOS/c1-2-3-6(11)7-4-5(10)8(9)12-7/h4H,2-3H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one?
1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one has a molecular weight of 267.57 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one is sourced from PubChem (CID 80531756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).