S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate

C9H12N2O4S — CID 23077148

IUPACS-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)C(=O)NC(=O)N1C(C)=O
InChIInChI=1S/C9H12N2O4S/c1-5(12)11-8(15)10-7(14)9(11,3)4-16-6(2)13/h4H2,1-3H3,(H,10,14,15)
InChIKeyJODIOFZIWYEZAK-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.12
Rot. Bonds2

About S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate

S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate (PubChem CID 23077148) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate
PubChem CID23077148
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameS-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)C(=O)NC(=O)N1C(C)=O
InChIInChI=1S/C9H12N2O4S/c1-5(12)11-8(15)10-7(14)9(11,3)4-16-6(2)13/h4H2,1-3H3,(H,10,14,15)
InChIKeyJODIOFZIWYEZAK-UHFFFAOYSA-N
XLogP0.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate?
The IUPAC name of S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate (CID 23077148) is S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate?
The canonical SMILES for S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate is CC(=O)SCC1(C)C(=O)NC(=O)N1C(C)=O.
What is the InChIKey of S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate?
The InChIKey is JODIOFZIWYEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-5(12)11-8(15)10-7(14)9(11,3)4-16-6(2)13/h4H2,1-3H3,(H,10,14,15).
What are the key properties of S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate?
S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate has a molecular weight of 244.27 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)methyl] ethanethioate is sourced from PubChem (CID 23077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).