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

C9H13NO4S — CID 79516428

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
SMILESCC1(N2CC(=O)CC2=O)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO4S/c1-9(2-3-15(13,14)6-9)10-5-7(11)4-8(10)12/h2-6H2,1H3
InChIKeyVHUBBOFTMMEZTP-UHFFFAOYSA-N
MW231.27 g/mol
LogP-0.63
Rot. Bonds1

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

1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione (PubChem CID 79516428) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
PubChem CID79516428
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
SMILESCC1(N2CC(=O)CC2=O)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO4S/c1-9(2-3-15(13,14)6-9)10-5-7(11)4-8(10)12/h2-6H2,1H3
InChIKeyVHUBBOFTMMEZTP-UHFFFAOYSA-N
XLogP-0.63
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.63
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-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-2,4-dione
CID 79515274
3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
CID 64967860
2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one
CID 60923732
2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918557
3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
CID 64967685
1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79517072
3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine
CID 60923365
3-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-3,4-dihydropyrazol-5-amine
CID 83241815
6-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propylpiperazine-2,5-dione
CID 64967822
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide
CID 63389628
3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769675

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione (CID 79516428) is 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione is CC1(N2CC(=O)CC2=O)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
The InChIKey is VHUBBOFTMMEZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-9(2-3-15(13,14)6-9)10-5-7(11)4-8(10)12/h2-6H2,1H3.
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione?
1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione has a molecular weight of 231.27 g/mol, XLogP of -0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione is sourced from PubChem (CID 79516428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).