(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate

C12H12N2O6S — CID 130281915

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
SMILESO=C(ON1C(=O)CCC1=O)C(S)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6S/c15-8-1-2-9(16)13(8)6-5-7(21)12(19)20-14-10(17)3-4-11(14)18/h1-2,7,21H,3-6H2
InChIKeyBMCDCKZVEPFCEV-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.79
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate (PubChem CID 130281915) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
PubChem CID130281915
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
SMILESO=C(ON1C(=O)CCC1=O)C(S)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H12N2O6S/c15-8-1-2-9(16)13(8)6-5-7(21)12(19)20-14-10(17)3-4-11(14)18/h1-2,7,21H,3-6H2
InChIKeyBMCDCKZVEPFCEV-UHFFFAOYSA-N
XLogP-0.79
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;1-[2-(2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
CID 159972941
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 160762335
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 77078335
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170899516
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078334
[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]phosphinic acid
CID 118342136
(2,5-dioxopyrrolidin-1-yl) 4-amino-4-(2,5-dioxopyrrol-1-yl)butanoate
CID 174535443
(2,5-dioxopyrrolidin-1-yl) (3R)-3-amino-2-oxo-4-sulfanylbutanoate
CID 88857919
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90373293
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate
CID 164785156

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate (CID 130281915) is (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate is O=C(ON1C(=O)CCC1=O)C(S)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate?
The InChIKey is BMCDCKZVEPFCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c15-8-1-2-9(16)13(8)6-5-7(21)12(19)20-14-10(17)3-4-11(14)18/h1-2,7,21H,3-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate has a molecular weight of 312.30 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate is sourced from PubChem (CID 130281915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).