3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide

C8H8N2O3S2 — CID 20755667

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NC1SS1
InChIInChI=1S/C8H8N2O3S2/c11-5(9-8-14-15-8)3-4-10-6(12)1-2-7(10)13/h1-2,8H,3-4H2,(H,9,11)
InChIKeyIGUUFMPCQDKTSO-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.10
Rot. Bonds4

About 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide

3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide (PubChem CID 20755667) has the molecular formula C8H8N2O3S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide
PubChem CID20755667
Molecular FormulaC8H8N2O3S2
Molecular Weight244.30 g/mol
Exact Mass244.00
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NC1SS1
InChIInChI=1S/C8H8N2O3S2/c11-5(9-8-14-15-8)3-4-10-6(12)1-2-7(10)13/h1-2,8H,3-4H2,(H,9,11)
InChIKeyIGUUFMPCQDKTSO-UHFFFAOYSA-N
XLogP0.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide (CID 20755667) is 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide is O=C(CCN1C(=O)C=CC1=O)NC1SS1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide?
The InChIKey is IGUUFMPCQDKTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S2/c11-5(9-8-14-15-8)3-4-10-6(12)1-2-7(10)13/h1-2,8H,3-4H2,(H,9,11).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide has a molecular weight of 244.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-(dithiiran-3-yl)propanamide is sourced from PubChem (CID 20755667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).