3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione

C8H4N2O4S2 — CID 141101998

IUPAC3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione
SMILESO=C1C=C(SSC2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C8H4N2O4S2/c11-5-1-3(7(13)9-5)15-16-4-2-6(12)10-8(4)14/h1-2H,(H,9,11,13)(H,10,12,14)
InChIKeyIBZVYFJCPBEDQC-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.55
Rot. Bonds3

About 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione

3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione (PubChem CID 141101998) has the molecular formula C8H4N2O4S2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione
PubChem CID141101998
Molecular FormulaC8H4N2O4S2
Molecular Weight256.26 g/mol
Exact Mass255.96
IUPAC Name3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione
SMILESO=C1C=C(SSC2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C8H4N2O4S2/c11-5-1-3(7(13)9-5)15-16-4-2-6(12)10-8(4)14/h1-2H,(H,9,11,13)(H,10,12,14)
InChIKeyIBZVYFJCPBEDQC-UHFFFAOYSA-N
XLogP-0.55
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione?
The IUPAC name of 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione (CID 141101998) is 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione is O=C1C=C(SSC2=CC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione?
The InChIKey is IBZVYFJCPBEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4S2/c11-5-1-3(7(13)9-5)15-16-4-2-6(12)10-8(4)14/h1-2H,(H,9,11,13)(H,10,12,14).
What are the key properties of 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione?
3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione has a molecular weight of 256.26 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dioxopyrrol-3-yl)disulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 141101998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).