1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one

C10H12BrNO3S2 — CID 115275099

IUPAC1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1S(=O)(=O)c1cc(Br)cs1
InChIInChI=1S/C10H12BrNO3S2/c1-10(2)8(13)3-4-12(10)17(14,15)9-5-7(11)6-16-9/h5-6H,3-4H2,1-2H3
InChIKeyLGUGCJJDTAQCTP-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.25
Rot. Bonds2

About 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one

1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one (PubChem CID 115275099) has the molecular formula C10H12BrNO3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one
PubChem CID115275099
Molecular FormulaC10H12BrNO3S2
Molecular Weight338.25 g/mol
Exact Mass336.94
IUPAC Name1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one
SMILESCC1(C)C(=O)CCN1S(=O)(=O)c1cc(Br)cs1
InChIInChI=1S/C10H12BrNO3S2/c1-10(2)8(13)3-4-12(10)17(14,15)9-5-7(11)6-16-9/h5-6H,3-4H2,1-2H3
InChIKeyLGUGCJJDTAQCTP-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one (CID 115275099) is 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one is CC1(C)C(=O)CCN1S(=O)(=O)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
The InChIKey is LGUGCJJDTAQCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S2/c1-10(2)8(13)3-4-12(10)17(14,15)9-5-7(11)6-16-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one?
1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one has a molecular weight of 338.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)sulfonyl-2,2-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).