O-(2,5-dioxopyrrolidin-1-yl) ethanethioate

C6H7NO3S — CID 87701222

IUPACO-(2,5-dioxopyrrolidin-1-yl) ethanethioate
SMILESCC(=S)ON1C(=O)CCC1=O
InChIInChI=1S/C6H7NO3S/c1-4(11)10-7-5(8)2-3-6(7)9/h2-3H2,1H3
InChIKeyWRDHJZZGJUNVSZ-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.41
Rot. Bonds1

About O-(2,5-dioxopyrrolidin-1-yl) ethanethioate

O-(2,5-dioxopyrrolidin-1-yl) ethanethioate (PubChem CID 87701222) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is O-(2,5-dioxopyrrolidin-1-yl) ethanethioate.

Molecular Properties

Compound NameO-(2,5-dioxopyrrolidin-1-yl) ethanethioate
PubChem CID87701222
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC NameO-(2,5-dioxopyrrolidin-1-yl) ethanethioate
SMILESCC(=S)ON1C(=O)CCC1=O
InChIInChI=1S/C6H7NO3S/c1-4(11)10-7-5(8)2-3-6(7)9/h2-3H2,1H3
InChIKeyWRDHJZZGJUNVSZ-UHFFFAOYSA-N
XLogP0.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
The IUPAC name of O-(2,5-dioxopyrrolidin-1-yl) ethanethioate (CID 87701222) is O-(2,5-dioxopyrrolidin-1-yl) ethanethioate.
What is the SMILES notation for O-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
The canonical SMILES for O-(2,5-dioxopyrrolidin-1-yl) ethanethioate is CC(=S)ON1C(=O)CCC1=O.
What is the InChIKey of O-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
The InChIKey is WRDHJZZGJUNVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-4(11)10-7-5(8)2-3-6(7)9/h2-3H2,1H3.
What are the key properties of O-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
O-(2,5-dioxopyrrolidin-1-yl) ethanethioate has a molecular weight of 173.19 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,5-dioxopyrrolidin-1-yl) ethanethioate is sourced from PubChem (CID 87701222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).