2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane

C32H30Cl2I2N2O6S2 — CID 142459825

About 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane

2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane (PubChem CID 142459825) has the molecular formula C32H30Cl2I2N2O6S2 and a molecular weight of 927.45 g/mol. Its IUPAC name is 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane.

Molecular Properties

• Compound Name: 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane
• PubChem CID: 142459825
• Molecular Formula: C32H30Cl2I2N2O6S2
• Molecular Weight: 927.45 g/mol
• Exact Mass: 925.90
• IUPAC Name: 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane
• SMILES: CC.O=Cc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OCCSI)n4)c3Cl)c2Cl)nc1OCCSI
• InChI: InChI=1S/C30H24Cl2I2N2O6S2.C2H6/c31-27-21(17-41-25-9-7-19(15-37)29(35-25)39-11-13-43-33)3-1-5-23(27)24-6-2-4-22(28(24)32)18-42-26-10-8-20(16-38)30(36-26)40-12-14-44-34;1-2/h1-10,15-16H,11-14,17-18H2;1-2H3
• InChIKey: ADQRQZOOTAGATN-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 96.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.45
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane?

The IUPAC name of 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane (CID 142459825) is 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane.

What is the SMILES notation for 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane?

The canonical SMILES for 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane is CC.O=Cc1ccc(OCc2cccc(-c3cccc(COc4ccc(C=O)c(OCCSI)n4)c3Cl)c2Cl)nc1OCCSI.

What is the InChIKey of 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane?

The InChIKey is ADQRQZOOTAGATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2I2N2O6S2.C2H6/c31-27-21(17-41-25-9-7-19(15-37)29(35-25)39-11-13-43-33)3-1-5-23(27)24-6-2-4-22(28(24)32)18-42-26-10-8-20(16-38)30(36-26)40-12-14-44-34;1-2/h1-10,15-16H,11-14,17-18H2;1-2H3.

What are the key properties of 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane?

2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane has a molecular weight of 927.45 g/mol, XLogP of 10.18, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-chloro-3-[2-chloro-3-[[5-formyl-6-(2-iodosulfanylethoxy)-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-3-formyl-2-pyridinyl]oxy]ethyl thiohypoiodite;ethane is sourced from PubChem (CID 142459825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).