S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate

C22H45N2O3PS — CID 58533929

About S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate

S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate (PubChem CID 58533929) has the molecular formula C22H45N2O3PS and a molecular weight of 448.65 g/mol. Its IUPAC name is S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate.

Molecular Properties

• Compound Name: S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
• PubChem CID: 58533929
• Molecular Formula: C22H45N2O3PS
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.29
• IUPAC Name: S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
• SMILES: CC(C)=C(C)C(=O)SCCCOCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
• InChI: InChI=1S/C22H45N2O3PS/c1-16(2)21(11)22(25)29-14-12-13-26-15-27-28(23(17(3)4)18(5)6)24(19(7)8)20(9)10/h17-20H,12-15H2,1-11H3
• InChIKey: OOCMZSBNVSPQJG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate?

The IUPAC name of S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate (CID 58533929) is S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate.

What is the SMILES notation for S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate?

The canonical SMILES for S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate is CC(C)=C(C)C(=O)SCCCOCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.

What is the InChIKey of S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate?

The InChIKey is OOCMZSBNVSPQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N2O3PS/c1-16(2)21(11)22(25)29-14-12-13-26-15-27-28(23(17(3)4)18(5)6)24(19(7)8)20(9)10/h17-20H,12-15H2,1-11H3.

What are the key properties of S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate?

S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate has a molecular weight of 448.65 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate is sourced from PubChem (CID 58533929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).