2-methylsulfonyl-1-pyrrolidin-3-ylethanone

C7H13NO3S — CID 115018607

IUPAC2-methylsulfonyl-1-pyrrolidin-3-ylethanone
SMILESCS(=O)(=O)CC(=O)C1CCNC1
InChIInChI=1S/C7H13NO3S/c1-12(10,11)5-7(9)6-2-3-8-4-6/h6,8H,2-5H2,1H3
InChIKeyPQOZKPSEUQSRAZ-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.79
Rot. Bonds3

About 2-methylsulfonyl-1-pyrrolidin-3-ylethanone

2-methylsulfonyl-1-pyrrolidin-3-ylethanone (PubChem CID 115018607) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-methylsulfonyl-1-pyrrolidin-3-ylethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-pyrrolidin-3-ylethanone
PubChem CID115018607
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-methylsulfonyl-1-pyrrolidin-3-ylethanone
SMILESCS(=O)(=O)CC(=O)C1CCNC1
InChIInChI=1S/C7H13NO3S/c1-12(10,11)5-7(9)6-2-3-8-4-6/h6,8H,2-5H2,1H3
InChIKeyPQOZKPSEUQSRAZ-UHFFFAOYSA-N
XLogP-0.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-pyrrolidin-3-ylethanone?
The IUPAC name of 2-methylsulfonyl-1-pyrrolidin-3-ylethanone (CID 115018607) is 2-methylsulfonyl-1-pyrrolidin-3-ylethanone.
What is the SMILES notation for 2-methylsulfonyl-1-pyrrolidin-3-ylethanone?
The canonical SMILES for 2-methylsulfonyl-1-pyrrolidin-3-ylethanone is CS(=O)(=O)CC(=O)C1CCNC1.
What is the InChIKey of 2-methylsulfonyl-1-pyrrolidin-3-ylethanone?
The InChIKey is PQOZKPSEUQSRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-12(10,11)5-7(9)6-2-3-8-4-6/h6,8H,2-5H2,1H3.
What are the key properties of 2-methylsulfonyl-1-pyrrolidin-3-ylethanone?
2-methylsulfonyl-1-pyrrolidin-3-ylethanone has a molecular weight of 191.25 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-pyrrolidin-3-ylethanone is sourced from PubChem (CID 115018607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).