(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate

C27H33N3O16S3 — CID 158621955

About (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate (PubChem CID 158621955) has the molecular formula C27H33N3O16S3 and a molecular weight of 751.77 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate
• PubChem CID: 158621955
• Molecular Formula: C27H33N3O16S3
• Molecular Weight: 751.77 g/mol
• Exact Mass: 751.10
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate
• SMILES: CC(=O)SCC(=O)ON1C(=O)CCC1=O.CC(=O)SCCC(=O)ON1C(=O)CCC1=O.CC(=O)SCCOCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C10H13NO6S.C9H11NO5S.C8H9NO5S/c1-7(12)18-5-4-16-6-10(15)17-11-8(13)2-3-9(11)14;1-6(11)16-5-4-9(14)15-10-7(12)2-3-8(10)13;1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-6H2,1H3;2-5H2,1H3;2-4H2,1H3
• InChIKey: HYCNGXKMYVLHLI-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 251.48 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.77
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate (CID 158621955) is (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate is CC(=O)SCC(=O)ON1C(=O)CCC1=O.CC(=O)SCCC(=O)ON1C(=O)CCC1=O.CC(=O)SCCOCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate?

The InChIKey is HYCNGXKMYVLHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S.C9H11NO5S.C8H9NO5S/c1-7(12)18-5-4-16-6-10(15)17-11-8(13)2-3-9(11)14;1-6(11)16-5-4-9(14)15-10-7(12)2-3-8(10)13;1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-6H2,1H3;2-5H2,1H3;2-4H2,1H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate?

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate has a molecular weight of 751.77 g/mol, XLogP of 0.03, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;(2,5-dioxopyrrolidin-1-yl) 2-(2-acetylsulfanylethoxy)acetate;(2,5-dioxopyrrolidin-1-yl) 3-acetylsulfanylpropanoate is sourced from PubChem (CID 158621955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).