2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione

C7H12N2O4S — CID 19937731

IUPAC2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione
SMILESNC(CS)C(=O)O.O=C1CCC(=O)N1
InChIInChI=1S/C4H5NO2.C3H7NO2S/c6-3-1-2-4(7)5-3;4-2(1-7)3(5)6/h1-2H2,(H,5,6,7);2,7H,1,4H2,(H,5,6)
InChIKeyJJNWCDPBOMUPPH-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.25
Rot. Bonds2

About 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione

2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione (PubChem CID 19937731) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione
PubChem CID19937731
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione
SMILESNC(CS)C(=O)O.O=C1CCC(=O)N1
InChIInChI=1S/C4H5NO2.C3H7NO2S/c6-3-1-2-4(7)5-3;4-2(1-7)3(5)6/h1-2H2,(H,5,6,7);2,7H,1,4H2,(H,5,6)
InChIKeyJJNWCDPBOMUPPH-UHFFFAOYSA-N
XLogP-1.25
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione (CID 19937731) is 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione is NC(CS)C(=O)O.O=C1CCC(=O)N1.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione?
The InChIKey is JJNWCDPBOMUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2.C3H7NO2S/c6-3-1-2-4(7)5-3;4-2(1-7)3(5)6/h1-2H2,(H,5,6,7);2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione?
2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione has a molecular weight of 220.25 g/mol, XLogP of -1.25, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;pyrrolidine-2,5-dione is sourced from PubChem (CID 19937731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).