1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione

C10H13NO4S — CID 63921778

IUPAC1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C10H13NO4S/c1-7-5-9(12)11(10(7)13)8-3-2-4-16(14,15)6-8/h5,8H,2-4,6H2,1H3
InChIKeyKOWSKUFHAWQNIL-UHFFFAOYSA-N
MW243.28 g/mol
LogP-0.12
Rot. Bonds1

About 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione

1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione (PubChem CID 63921778) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione
PubChem CID63921778
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C10H13NO4S/c1-7-5-9(12)11(10(7)13)8-3-2-4-16(14,15)6-8/h5,8H,2-4,6H2,1H3
InChIKeyKOWSKUFHAWQNIL-UHFFFAOYSA-N
XLogP-0.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-methylpyrrole-2,5-dione
CID 43236233
3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione
CID 79110657
3-(1,1-dioxothian-3-yl)imidazolidine-2,4-dione
CID 103936410
1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione
CID 112598032
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
CID 84734851
1-(1,1-dioxothiolan-3-yl)imidazolidine-2,4,5-trione
CID 43131900
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
3-(1,1-dioxothian-3-yl)-2-methyl-5-phenylimidazolidin-4-one
CID 83263319
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792
(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104696
3-[(3R)-1,1-dioxothiolan-3-yl]imidazolidine-2,4-dione
CID 51721408
1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
CID 63923575

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione (CID 63921778) is 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(C2CCCS(=O)(=O)C2)C1=O.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione?
The InChIKey is KOWSKUFHAWQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7-5-9(12)11(10(7)13)8-3-2-4-16(14,15)6-8/h5,8H,2-4,6H2,1H3.
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione?
1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione has a molecular weight of 243.28 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 63921778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).