S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate

C16H19NO3S — CID 2826089

IUPACS-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C16H19NO3S/c1-10(18)21-13-9-14(19)17(15(13)20)12-7-5-11(6-8-12)16(2,3)4/h5-8,13H,9H2,1-4H3
InChIKeyVKKGGGCJBJIMEI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.90
Rot. Bonds2

About S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate

S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate (PubChem CID 2826089) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
PubChem CID2826089
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameS-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C16H19NO3S/c1-10(18)21-13-9-14(19)17(15(13)20)12-7-5-11(6-8-12)16(2,3)4/h5-8,13H,9H2,1-4H3
InChIKeyVKKGGGCJBJIMEI-UHFFFAOYSA-N
XLogP2.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.90
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'}

Analyze S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate (CID 2826089) is S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VKKGGGCJBJIMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10(18)21-13-9-14(19)17(15(13)20)12-7-5-11(6-8-12)16(2,3)4/h5-8,13H,9H2,1-4H3.
What are the key properties of S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate has a molecular weight of 305.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-tert-butylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 2826089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).