1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione

C8H11NO4S — CID 79517072

IUPAC1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
SMILESO=C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C8H11NO4S/c10-7-3-8(11)9(4-7)6-1-2-14(12,13)5-6/h6H,1-5H2
InChIKeyIJUVKBRAZSBQHM-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.03
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione

1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione (PubChem CID 79517072) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
PubChem CID79517072
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
SMILESO=C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C8H11NO4S/c10-7-3-8(11)9(4-7)6-1-2-14(12,13)5-6/h6H,1-5H2
InChIKeyIJUVKBRAZSBQHM-UHFFFAOYSA-N
XLogP-1.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione
CID 117026380
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
8-(1,1-dioxothiolan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739939
1-(1,1-dioxothiolan-3-yl)-4-hydroxypiperidin-2-one
CID 117013989
4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023661
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957144
3-[(3R)-1,1-dioxothiolan-3-yl]imidazolidine-2,4-dione
CID 51721408
1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
9-(1,1-dioxothiolan-3-yl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957014
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957132
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione (CID 79517072) is 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione is O=C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
The InChIKey is IJUVKBRAZSBQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c10-7-3-8(11)9(4-7)6-1-2-14(12,13)5-6/h6H,1-5H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione has a molecular weight of 217.25 g/mol, XLogP of -1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione is sourced from PubChem (CID 79517072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).