1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one

C11H21N2O4PS — CID 56611057

IUPAC1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one
SMILESCCOP(=O)(SC(C)CC)n1c(C)c(O)n(C)c1=O
InChIInChI=1S/C11H21N2O4PS/c1-6-8(3)19-18(16,17-7-2)13-9(4)10(14)12(5)11(13)15/h8,14H,6-7H2,1-5H3
InChIKeyJKLPWOMVIBLIEC-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.73
Rot. Bonds6

About 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one

1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one (PubChem CID 56611057) has the molecular formula C11H21N2O4PS and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one.

Molecular Properties

Compound Name1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one
PubChem CID56611057
Molecular FormulaC11H21N2O4PS
Molecular Weight308.34 g/mol
Exact Mass308.10
IUPAC Name1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one
SMILESCCOP(=O)(SC(C)CC)n1c(C)c(O)n(C)c1=O
InChIInChI=1S/C11H21N2O4PS/c1-6-8(3)19-18(16,17-7-2)13-9(4)10(14)12(5)11(13)15/h8,14H,6-7H2,1-5H3
InChIKeyJKLPWOMVIBLIEC-UHFFFAOYSA-N
XLogP2.73
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one 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 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one?
The IUPAC name of 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one (CID 56611057) is 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one.
What is the SMILES notation for 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one?
The canonical SMILES for 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one is CCOP(=O)(SC(C)CC)n1c(C)c(O)n(C)c1=O.
What is the InChIKey of 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one?
The InChIKey is JKLPWOMVIBLIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O4PS/c1-6-8(3)19-18(16,17-7-2)13-9(4)10(14)12(5)11(13)15/h8,14H,6-7H2,1-5H3.
What are the key properties of 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one?
1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one has a molecular weight of 308.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-4-hydroxy-3,5-dimethylimidazol-2-one is sourced from PubChem (CID 56611057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).