2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid

C8H12N2O4S — CID 124676645

IUPAC2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCOCCN1C(=O)[C@@H](CC(=O)O)NC1=S
InChIInChI=1S/C8H12N2O4S/c1-14-3-2-10-7(13)5(4-6(11)12)9-8(10)15/h5H,2-4H2,1H3,(H,9,15)(H,11,12)/t5-/m1/s1
InChIKeyRNSAYSNLFYUHCR-RXMQYKEDSA-N
MW232.26 g/mol
LogP-0.81
Rot. Bonds5

About 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid

2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid (PubChem CID 124676645) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
PubChem CID124676645
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCOCCN1C(=O)[C@@H](CC(=O)O)NC1=S
InChIInChI=1S/C8H12N2O4S/c1-14-3-2-10-7(13)5(4-6(11)12)9-8(10)15/h5H,2-4H2,1H3,(H,9,15)(H,11,12)/t5-/m1/s1
InChIKeyRNSAYSNLFYUHCR-RXMQYKEDSA-N
XLogP-0.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid (CID 124676645) is 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid is COCCN1C(=O)[C@@H](CC(=O)O)NC1=S.
What is the InChIKey of 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The InChIKey is RNSAYSNLFYUHCR-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-14-3-2-10-7(13)5(4-6(11)12)9-8(10)15/h5H,2-4H2,1H3,(H,9,15)(H,11,12)/t5-/m1/s1.
What are the key properties of 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid?
2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid has a molecular weight of 232.26 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 124676645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).