1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one

C9H10BrNO3S2 — CID 79995047

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCCC2=O)sc1Br
InChIInChI=1S/C9H10BrNO3S2/c1-6-5-8(15-9(6)10)16(13,14)11-4-2-3-7(11)12/h5H,2-4H2,1H3
InChIKeySXLHIWPVTAGVCO-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.13
Rot. Bonds2

About 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one

1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one (PubChem CID 79995047) has the molecular formula C9H10BrNO3S2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one
PubChem CID79995047
Molecular FormulaC9H10BrNO3S2
Molecular Weight324.22 g/mol
Exact Mass322.93
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCCC2=O)sc1Br
InChIInChI=1S/C9H10BrNO3S2/c1-6-5-8(15-9(6)10)16(13,14)11-4-2-3-7(11)12/h5H,2-4H2,1H3
InChIKeySXLHIWPVTAGVCO-UHFFFAOYSA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.13
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-methylthiophen-2-yl)sulfonylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one (CID 79995047) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one is Cc1cc(S(=O)(=O)N2CCCC2=O)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one?
The InChIKey is SXLHIWPVTAGVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S2/c1-6-5-8(15-9(6)10)16(13,14)11-4-2-3-7(11)12/h5H,2-4H2,1H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one?
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one has a molecular weight of 324.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 79995047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).