S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate

C14H15NO3S — CID 2732355

IUPACS-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2c(C)cccc2C)C1=O
InChIInChI=1S/C14H15NO3S/c1-8-5-4-6-9(2)13(8)15-12(17)7-11(14(15)18)19-10(3)16/h4-6,11H,7H2,1-3H3
InChIKeyOJPWCWXRSBYOJM-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.22
Rot. Bonds2

About S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate

S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate (PubChem CID 2732355) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
PubChem CID2732355
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC NameS-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2c(C)cccc2C)C1=O
InChIInChI=1S/C14H15NO3S/c1-8-5-4-6-9(2)13(8)15-12(17)7-11(14(15)18)19-10(3)16/h4-6,11H,7H2,1-3H3
InChIKeyOJPWCWXRSBYOJM-UHFFFAOYSA-N
XLogP2.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.22
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-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate (CID 2732355) is S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2c(C)cccc2C)C1=O.
What is the InChIKey of S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The InChIKey is OJPWCWXRSBYOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8-5-4-6-9(2)13(8)15-12(17)7-11(14(15)18)19-10(3)16/h4-6,11H,7H2,1-3H3.
What are the key properties of S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate has a molecular weight of 277.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 2732355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).