1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione

C8H6BrClO2S — CID 156570528

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H6BrClO2S/c1-4(11)2-6(12)7-3-5(10)8(9)13-7/h3H,2H2,1H3
InChIKeyLODPKXNUXGJQHH-UHFFFAOYSA-N
MW281.56 g/mol
LogP3.33
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione

1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione (PubChem CID 156570528) has the molecular formula C8H6BrClO2S and a molecular weight of 281.56 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione
PubChem CID156570528
Molecular FormulaC8H6BrClO2S
Molecular Weight281.56 g/mol
Exact Mass279.90
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H6BrClO2S/c1-4(11)2-6(12)7-3-5(10)8(9)13-7/h3H,2H2,1H3
InChIKeyLODPKXNUXGJQHH-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)butan-1-one
CID 80531756
1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone
CID 80531814
1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
CID 80531500
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2-methylphenyl)ethanone
CID 80531701
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopentylethanone
CID 80531816
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
CID 115780483
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 80530829
(5-bromo-4-chlorothiophen-2-yl)-(4-methylphenyl)methanone
CID 80531734
(5-bromo-4-chlorothiophen-2-yl)-(3-chloro-5-methylphenyl)methanone
CID 81322994
(5-bromo-4-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methanone
CID 80531678

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione (CID 156570528) is 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione?
The InChIKey is LODPKXNUXGJQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2S/c1-4(11)2-6(12)7-3-5(10)8(9)13-7/h3H,2H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione?
1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione has a molecular weight of 281.56 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione is sourced from PubChem (CID 156570528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).