diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane

C15H36O5P2S6 — CID 87622218

About diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane

diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane (PubChem CID 87622218) has the molecular formula C15H36O5P2S6 and a molecular weight of 550.80 g/mol. Its IUPAC name is diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane
• PubChem CID: 87622218
• Molecular Formula: C15H36O5P2S6
• Molecular Weight: 550.80 g/mol
• Exact Mass: 550.04
• IUPAC Name: diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane
• SMILES: CCOP(=S)(OCC)SCCS(=O)CC.CCOP(=S)(OCC)SCSCC
• InChI: InChI=1S/C8H19O3PS3.C7H17O2PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3;1-4-8-10(11,9-5-2)13-7-12-6-3/h4-8H2,1-3H3;4-7H2,1-3H3
• InChIKey: XGQITUNMCZXGIM-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 53.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.80
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane?

The IUPAC name of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane (CID 87622218) is diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane.

What is the SMILES notation for diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane?

The canonical SMILES for diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)SCCS(=O)CC.CCOP(=S)(OCC)SCSCC.

What is the InChIKey of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane?

The InChIKey is XGQITUNMCZXGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3PS3.C7H17O2PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3;1-4-8-10(11,9-5-2)13-7-12-6-3/h4-8H2,1-3H3;4-7H2,1-3H3.

What are the key properties of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane?

diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane has a molecular weight of 550.80 g/mol, XLogP of 6.51, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 87622218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).