3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine

C13H19N2O3PS — CID 71057146

IUPAC3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine
SMILESCOP(=S)(OC)N1CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C13H19N2O3PS/c1-11(12-7-5-4-6-8-12)14-13-15(9-10-18-13)19(20,16-2)17-3/h4-8,11H,9-10H2,1-3H3/b14-13-/t11-/m0/s1
InChIKeyKOQTYVVFWASWIU-IVPXEPLCSA-N
MW314.35 g/mol
LogP2.95
Rot. Bonds5

About 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine

3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine (PubChem CID 71057146) has the molecular formula C13H19N2O3PS and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine.

Molecular Properties

Compound Name3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine
PubChem CID71057146
Molecular FormulaC13H19N2O3PS
Molecular Weight314.35 g/mol
Exact Mass314.09
IUPAC Name3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine
SMILESCOP(=S)(OC)N1CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C13H19N2O3PS/c1-11(12-7-5-4-6-8-12)14-13-15(9-10-18-13)19(20,16-2)17-3/h4-8,11H,9-10H2,1-3H3/b14-13-/t11-/m0/s1
InChIKeyKOQTYVVFWASWIU-IVPXEPLCSA-N
XLogP2.95
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine?
The IUPAC name of 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine (CID 71057146) is 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine.
What is the SMILES notation for 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine?
The canonical SMILES for 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine is COP(=S)(OC)N1CCO/C1=N\[C@@H](C)c1ccccc1.
What is the InChIKey of 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine?
The InChIKey is KOQTYVVFWASWIU-IVPXEPLCSA-N. The full InChI is InChI=1S/C13H19N2O3PS/c1-11(12-7-5-4-6-8-12)14-13-15(9-10-18-13)19(20,16-2)17-3/h4-8,11H,9-10H2,1-3H3/b14-13-/t11-/m0/s1.
What are the key properties of 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine?
3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine has a molecular weight of 314.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine is sourced from PubChem (CID 71057146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).