1-(2-methylsulfonylethyl)-2H-pyrrol-5-one

C7H11NO3S — CID 173160797

IUPAC1-(2-methylsulfonylethyl)-2H-pyrrol-5-one
SMILESCS(=O)(=O)CCN1CC=CC1=O
InChIInChI=1S/C7H11NO3S/c1-12(10,11)6-5-8-4-2-3-7(8)9/h2-3H,4-6H2,1H3
InChIKeyVSQKVLRLNXHQRS-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.57
Rot. Bonds3

About 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one

1-(2-methylsulfonylethyl)-2H-pyrrol-5-one (PubChem CID 173160797) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-2H-pyrrol-5-one
PubChem CID173160797
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name1-(2-methylsulfonylethyl)-2H-pyrrol-5-one
SMILESCS(=O)(=O)CCN1CC=CC1=O
InChIInChI=1S/C7H11NO3S/c1-12(10,11)6-5-8-4-2-3-7(8)9/h2-3H,4-6H2,1H3
InChIKeyVSQKVLRLNXHQRS-UHFFFAOYSA-N
XLogP-0.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one (CID 173160797) is 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one is CS(=O)(=O)CCN1CC=CC1=O.
What is the InChIKey of 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one?
The InChIKey is VSQKVLRLNXHQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-12(10,11)6-5-8-4-2-3-7(8)9/h2-3H,4-6H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one?
1-(2-methylsulfonylethyl)-2H-pyrrol-5-one has a molecular weight of 189.24 g/mol, XLogP of -0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 173160797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).