5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one

C9H16N2O3S — CID 60727214

IUPAC5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNC2CCS(=O)(=O)C2)N1
InChIInChI=1S/C9H16N2O3S/c12-9-2-1-7(11-9)5-10-8-3-4-15(13,14)6-8/h7-8,10H,1-6H2,(H,11,12)
InChIKeyAAKQSOVOTFRZGK-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.96
Rot. Bonds3

About 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one

5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one (PubChem CID 60727214) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one
PubChem CID60727214
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNC2CCS(=O)(=O)C2)N1
InChIInChI=1S/C9H16N2O3S/c12-9-2-1-7(11-9)5-10-8-3-4-15(13,14)6-8/h7-8,10H,1-6H2,(H,11,12)
InChIKeyAAKQSOVOTFRZGK-UHFFFAOYSA-N
XLogP-0.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one (CID 60727214) is 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one is O=C1CCC(CNC2CCS(=O)(=O)C2)N1.
What is the InChIKey of 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one?
The InChIKey is AAKQSOVOTFRZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c12-9-2-1-7(11-9)5-10-8-3-4-15(13,14)6-8/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one?
5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one has a molecular weight of 232.30 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,1-dioxothiolan-3-yl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 60727214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).