1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone

C7H6BrClO3S2 — CID 80531814

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C7H6BrClO3S2/c1-14(11,12)3-5(10)6-2-4(9)7(8)13-6/h2H,3H2,1H3
InChIKeyHWQOUVUDQLFXOR-UHFFFAOYSA-N
MW317.61 g/mol
LogP2.39
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone

1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone (PubChem CID 80531814) has the molecular formula C7H6BrClO3S2 and a molecular weight of 317.61 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone
PubChem CID80531814
Molecular FormulaC7H6BrClO3S2
Molecular Weight317.61 g/mol
Exact Mass315.86
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C7H6BrClO3S2/c1-14(11,12)3-5(10)6-2-4(9)7(8)13-6/h2H,3H2,1H3
InChIKeyHWQOUVUDQLFXOR-UHFFFAOYSA-N
XLogP2.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone (CID 80531814) is 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone?
The InChIKey is HWQOUVUDQLFXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO3S2/c1-14(11,12)3-5(10)6-2-4(9)7(8)13-6/h2H,3H2,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone?
1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone has a molecular weight of 317.61 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-2-methylsulfonylethanone is sourced from PubChem (CID 80531814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).