2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane

C14H20N2O4S4 — CID 118897121

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane
SMILESCC(CC(C(=O)O)N1C(=O)CCC1=O)SSc1ccccn1.S.S
InChIInChI=1S/C14H16N2O4S2.2H2S/c1-9(21-22-11-4-2-3-7-15-11)8-10(14(19)20)16-12(17)5-6-13(16)18;;/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20);2*1H2
InChIKeyULQBPJFNZZPKQJ-UHFFFAOYSA-N
MW408.59 g/mol
LogP2.43
Rot. Bonds7

About 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane

2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane (PubChem CID 118897121) has the molecular formula C14H20N2O4S4 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane
PubChem CID118897121
Molecular FormulaC14H20N2O4S4
Molecular Weight408.59 g/mol
Exact Mass408.03
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane
SMILESCC(CC(C(=O)O)N1C(=O)CCC1=O)SSc1ccccn1.S.S
InChIInChI=1S/C14H16N2O4S2.2H2S/c1-9(21-22-11-4-2-3-7-15-11)8-10(14(19)20)16-12(17)5-6-13(16)18;;/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20);2*1H2
InChIKeyULQBPJFNZZPKQJ-UHFFFAOYSA-N
XLogP2.43
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane (CID 118897121) is 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane is CC(CC(C(=O)O)N1C(=O)CCC1=O)SSc1ccccn1.S.S.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane?
The InChIKey is ULQBPJFNZZPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2.2H2S/c1-9(21-22-11-4-2-3-7-15-11)8-10(14(19)20)16-12(17)5-6-13(16)18;;/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20);2*1H2.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane?
2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane has a molecular weight of 408.59 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)pentanoic acid;sulfane is sourced from PubChem (CID 118897121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).