1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one

C11H17NO3S — CID 168685133

IUPAC1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H17NO3S/c1-2-9-7-11(13)12(8-9)10-3-5-16(14,15)6-4-10/h2,9-10H,1,3-8H2
InChIKeyYLLPXRKNBCVHJT-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.60
Rot. Bonds2

About 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one

1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one (PubChem CID 168685133) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one
PubChem CID168685133
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H17NO3S/c1-2-9-7-11(13)12(8-9)10-3-5-16(14,15)6-4-10/h2,9-10H,1,3-8H2
InChIKeyYLLPXRKNBCVHJT-UHFFFAOYSA-N
XLogP0.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethenyl-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168685129
4-ethenyl-1-(oxetan-3-yl)pyrrolidin-2-one
CID 168685168
1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 43614759
1-[(1S,2S)-2-aminocyclohexyl]-4-ethenylpyrrolidin-2-one
CID 168683470
4-ethenyl-1-[1-(3-methoxypropyl)piperidin-4-yl]pyrrolidin-2-one
CID 168684416
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
1-[(3R)-1-benzylpiperidin-3-yl]-4-ethenylpyrrolidin-2-one
CID 168683832
(4S)-1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259346
1-cyclobutyl-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 110687491
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168683478
4-ethenyl-1-pyrimidin-2-ylpyrrolidin-2-one
CID 168686694
1-(1,1-dioxothian-4-yl)-5-methyl-1,3-diazinane-2,4-dione
CID 79776991

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one (CID 168685133) is 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one?
The InChIKey is YLLPXRKNBCVHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-9-7-11(13)12(8-9)10-3-5-16(14,15)6-4-10/h2,9-10H,1,3-8H2.
What are the key properties of 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one?
1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one has a molecular weight of 243.33 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).