diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane

C16H18Cl6N2O6P2S2 — CID 87195057

About diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane

diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane (PubChem CID 87195057) has the molecular formula C16H18Cl6N2O6P2S2 and a molecular weight of 673.13 g/mol. Its IUPAC name is diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane.

Molecular Properties

• Compound Name: diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
• PubChem CID: 87195057
• Molecular Formula: C16H18Cl6N2O6P2S2
• Molecular Weight: 673.13 g/mol
• Exact Mass: 669.82
• IUPAC Name: diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane
• SMILES: CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl.COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C9H11Cl3NO3PS.C7H7Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9;1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h5H,3-4H2,1-2H3;3H,1-2H3
• InChIKey: IFNSQRHOIYIBGF-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 81.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.13
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?

The IUPAC name of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane (CID 87195057) is diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane.

What is the SMILES notation for diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?

The canonical SMILES for diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane is CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl.COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl.

What is the InChIKey of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?

The InChIKey is IFNSQRHOIYIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3NO3PS.C7H7Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9;1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h5H,3-4H2,1-2H3;3H,1-2H3.

What are the key properties of diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane?

diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane has a molecular weight of 673.13 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane;dimethoxy-sulfanylidene-[(3,5,6-trichloro-2-pyridinyl)oxy]-λ5-phosphane is sourced from PubChem (CID 87195057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).