O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate

C19H38NO4PS2 — CID 91122279

About O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate

O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate (PubChem CID 91122279) has the molecular formula C19H38NO4PS2 and a molecular weight of 439.62 g/mol. Its IUPAC name is O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
• PubChem CID: 91122279
• Molecular Formula: C19H38NO4PS2
• Molecular Weight: 439.62 g/mol
• Exact Mass: 439.20
• IUPAC Name: O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)N(C(C)C)[P@@](OCCSC(=O)C(C)(C)C)OCOC(=S)C(C)(C)C
• InChI: InChI=1S/C19H38NO4PS2/c1-14(2)20(15(3)4)25(24-13-22-17(26)19(8,9)10)23-11-12-27-16(21)18(5,6)7/h14-15H,11-13H2,1-10H3/t25-/m0/s1
• InChIKey: MQKZMVYRUNLGMO-VWLOTQADSA-N
• XLogP: 6.02
• TPSA: 48.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

The IUPAC name of O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate (CID 91122279) is O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate is CC(C)N(C(C)C)[P@@](OCCSC(=O)C(C)(C)C)OCOC(=S)C(C)(C)C.

What is the InChIKey of O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

The InChIKey is MQKZMVYRUNLGMO-VWLOTQADSA-N. The full InChI is InChI=1S/C19H38NO4PS2/c1-14(2)20(15(3)4)25(24-13-22-17(26)19(8,9)10)23-11-12-27-16(21)18(5,6)7/h14-15H,11-13H2,1-10H3/t25-/m0/s1.

What are the key properties of O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate?

O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate has a molecular weight of 439.62 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 91122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).