2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid

C10H13NO5S — CID 22639894

IUPAC2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
SMILESCC(=O)SC(CCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-6(12)17-7(10(15)16)4-5-11-8(13)2-3-9(11)14/h7H,2-5H2,1H3,(H,15,16)
InChIKeyCXAKGUIUGWUXHA-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.26
Rot. Bonds5

About 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid

2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid (PubChem CID 22639894) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
PubChem CID22639894
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
SMILESCC(=O)SC(CCN1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-6(12)17-7(10(15)16)4-5-11-8(13)2-3-9(11)14/h7H,2-5H2,1H3,(H,15,16)
InChIKeyCXAKGUIUGWUXHA-UHFFFAOYSA-N
XLogP0.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
The IUPAC name of 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid (CID 22639894) is 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid is CC(=O)SC(CCN1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
The InChIKey is CXAKGUIUGWUXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-6(12)17-7(10(15)16)4-5-11-8(13)2-3-9(11)14/h7H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 22639894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).