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

C6H7NO3S — CID 14770492

IUPACS-(2,5-dioxopyrrolidin-1-yl) ethanethioate
SMILESCC(=O)SN1C(=O)CCC1=O
InChIInChI=1S/C6H7NO3S/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3
InChIKeyWALBGMSXIVSKOO-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.33
Rot. Bonds1

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

S-(2,5-dioxopyrrolidin-1-yl) ethanethioate (PubChem CID 14770492) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is S-(2,5-dioxopyrrolidin-1-yl) ethanethioate.

Molecular Properties

Compound NameS-(2,5-dioxopyrrolidin-1-yl) ethanethioate
PubChem CID14770492
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC NameS-(2,5-dioxopyrrolidin-1-yl) ethanethioate
SMILESCC(=O)SN1C(=O)CCC1=O
InChIInChI=1S/C6H7NO3S/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3
InChIKeyWALBGMSXIVSKOO-UHFFFAOYSA-N
XLogP0.33
TPSA54.45 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 ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
The IUPAC name of S-(2,5-dioxopyrrolidin-1-yl) ethanethioate (CID 14770492) is S-(2,5-dioxopyrrolidin-1-yl) ethanethioate.
What is the SMILES notation for S-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
The canonical SMILES for S-(2,5-dioxopyrrolidin-1-yl) ethanethioate is CC(=O)SN1C(=O)CCC1=O.
What is the InChIKey of S-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
The InChIKey is WALBGMSXIVSKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3.
What are the key properties of S-(2,5-dioxopyrrolidin-1-yl) ethanethioate?
S-(2,5-dioxopyrrolidin-1-yl) ethanethioate has a molecular weight of 173.19 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,5-dioxopyrrolidin-1-yl) ethanethioate is sourced from PubChem (CID 14770492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).