ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione

C6H9NO4S — CID 87627108

IUPACethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione
SMILESCC(=O)S.O=C1CCC(=O)N1O
InChIInChI=1S/C4H5NO3.C2H4OS/c6-3-1-2-4(7)5(3)8;1-2(3)4/h8H,1-2H2;1H3,(H,3,4)
InChIKeyQTUBPZNBYOMOKW-UHFFFAOYSA-N
MW191.21 g/mol
LogP-0.01
Rot. Bonds

About ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione

ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione (PubChem CID 87627108) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Nameethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione
PubChem CID87627108
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Nameethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione
SMILESCC(=O)S.O=C1CCC(=O)N1O
InChIInChI=1S/C4H5NO3.C2H4OS/c6-3-1-2-4(7)5(3)8;1-2(3)4/h8H,1-2H2;1H3,(H,3,4)
InChIKeyQTUBPZNBYOMOKW-UHFFFAOYSA-N
XLogP-0.01
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione (CID 87627108) is ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione is CC(=O)S.O=C1CCC(=O)N1O.
What is the InChIKey of ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is QTUBPZNBYOMOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3.C2H4OS/c6-3-1-2-4(7)5(3)8;1-2(3)4/h8H,1-2H2;1H3,(H,3,4).
What are the key properties of ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione?
ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 191.21 g/mol, XLogP of -0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioic S-acid;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 87627108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).