ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite

C26H43INO5PS — CID 143041182

About ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite

ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite (PubChem CID 143041182) has the molecular formula C26H43INO5PS and a molecular weight of 639.58 g/mol. Its IUPAC name is ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite.

Molecular Properties

• Compound Name: ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
• PubChem CID: 143041182
• Molecular Formula: C26H43INO5PS
• Molecular Weight: 639.58 g/mol
• Exact Mass: 639.16
• IUPAC Name: ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
• SMILES: CC.CCOP(CCNC/C(=C/Cc1c(CC)c(C)c2c(c1OCCSI)C(=O)OC2)CC)OC
• InChI: InChI=1S/C24H37INO5PS.C2H6/c1-6-18(15-26-11-13-32(28-5)31-8-3)9-10-20-19(7-2)17(4)21-16-30-24(27)22(21)23(20)29-12-14-33-25;1-2/h9,26H,6-8,10-16H2,1-5H3;1-2H3/b18-9+
• InChIKey: CWYQBJBGHBQBPM-WUBZALIBSA-N
• XLogP: 7.18
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?

The IUPAC name of ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite (CID 143041182) is ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite.

What is the SMILES notation for ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?

The canonical SMILES for ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite is CC.CCOP(CCNC/C(=C/Cc1c(CC)c(C)c2c(c1OCCSI)C(=O)OC2)CC)OC.

What is the InChIKey of ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?

The InChIKey is CWYQBJBGHBQBPM-WUBZALIBSA-N. The full InChI is InChI=1S/C24H37INO5PS.C2H6/c1-6-18(15-26-11-13-32(28-5)31-8-3)9-10-20-19(7-2)17(4)21-16-30-24(27)22(21)23(20)29-12-14-33-25;1-2/h9,26H,6-8,10-16H2,1-5H3;1-2H3/b18-9+;.

What are the key properties of ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite?

ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite has a molecular weight of 639.58 g/mol, XLogP of 7.18, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite is sourced from PubChem (CID 143041182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).