pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)

C12H21NO6S2 — CID 144994101

IUPACpyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)
SMILESO=C(O)CCCS.O=C(O)CCCS.O=C1CCC(=O)N1
InChIInChI=1S/C4H5NO2.2C4H8O2S/c6-3-1-2-4(7)5-3;2*5-4(6)2-1-3-7/h1-2H2,(H,5,6,7);2*7H,1-3H2,(H,5,6)
InChIKeyWNIIMMMGNFIGJX-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.99
Rot. Bonds6

About pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)

pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid) (PubChem CID 144994101) has the molecular formula C12H21NO6S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid).

Molecular Properties

Compound Namepyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)
PubChem CID144994101
Molecular FormulaC12H21NO6S2
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Namepyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)
SMILESO=C(O)CCCS.O=C(O)CCCS.O=C1CCC(=O)N1
InChIInChI=1S/C4H5NO2.2C4H8O2S/c6-3-1-2-4(7)5-3;2*5-4(6)2-1-3-7/h1-2H2,(H,5,6,7);2*7H,1-3H2,(H,5,6)
InChIKeyWNIIMMMGNFIGJX-UHFFFAOYSA-N
XLogP0.99
TPSA120.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)?
The IUPAC name of pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid) (CID 144994101) is pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid).
What is the SMILES notation for pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)?
The canonical SMILES for pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid) is O=C(O)CCCS.O=C(O)CCCS.O=C1CCC(=O)N1.
What is the InChIKey of pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)?
The InChIKey is WNIIMMMGNFIGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.2C4H8O2S/c6-3-1-2-4(7)5-3;2*5-4(6)2-1-3-7/h1-2H2,(H,5,6,7);2*7H,1-3H2,(H,5,6).
What are the key properties of pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid)?
pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid) has a molecular weight of 339.44 g/mol, XLogP of 0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-2,5-dione;bis(4-sulfanylbutanoic acid) is sourced from PubChem (CID 144994101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).