S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate

C12H11NO3S — CID 1231030

IUPACS-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO3S/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16/h2-5H,6-7H2,1H3
InChIKeyLZUDOWRVRADXTH-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.98
Rot. Bonds2

About S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate

S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate (PubChem CID 1231030) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate
PubChem CID1231030
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC NameS-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO3S/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16/h2-5H,6-7H2,1H3
InChIKeyLZUDOWRVRADXTH-UHFFFAOYSA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate?
The IUPAC name of S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate (CID 1231030) is S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate.
What is the SMILES notation for S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate?
The canonical SMILES for S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate is CC(=O)Sc1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate?
The InChIKey is LZUDOWRVRADXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16/h2-5H,6-7H2,1H3.
What are the key properties of S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate?
S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate has a molecular weight of 249.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,5-dioxopyrrolidin-1-yl)phenyl] ethanethioate is sourced from PubChem (CID 1231030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).