2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite

C7H11I2N2O4PS2 — CID 144908597

IUPAC2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite
SMILESO=P(Nc1ccon1)(OCCSI)OCCSI
InChIInChI=1S/C7H11I2N2O4PS2/c8-17-5-3-14-16(12,15-4-6-18-9)11-7-1-2-13-10-7/h1-2H,3-6H2,(H,10,11,12)
InChIKeyBOYFOCYIYZBEBK-UHFFFAOYSA-N
MW536.09 g/mol
LogP4.39
Rot. Bonds10

About 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite

2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite (PubChem CID 144908597) has the molecular formula C7H11I2N2O4PS2 and a molecular weight of 536.09 g/mol. Its IUPAC name is 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite.

Molecular Properties

Compound Name2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite
PubChem CID144908597
Molecular FormulaC7H11I2N2O4PS2
Molecular Weight536.09 g/mol
Exact Mass535.80
IUPAC Name2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite
SMILESO=P(Nc1ccon1)(OCCSI)OCCSI
InChIInChI=1S/C7H11I2N2O4PS2/c8-17-5-3-14-16(12,15-4-6-18-9)11-7-1-2-13-10-7/h1-2H,3-6H2,(H,10,11,12)
InChIKeyBOYFOCYIYZBEBK-UHFFFAOYSA-N
XLogP4.39
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.09
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite?
The IUPAC name of 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite (CID 144908597) is 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite.
What is the SMILES notation for 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite?
The canonical SMILES for 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite is O=P(Nc1ccon1)(OCCSI)OCCSI.
What is the InChIKey of 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite?
The InChIKey is BOYFOCYIYZBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11I2N2O4PS2/c8-17-5-3-14-16(12,15-4-6-18-9)11-7-1-2-13-10-7/h1-2H,3-6H2,(H,10,11,12).
What are the key properties of 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite?
2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite has a molecular weight of 536.09 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodosulfanylethoxy-(1,2-oxazol-3-ylamino)phosphoryl]oxyethyl thiohypoiodite is sourced from PubChem (CID 144908597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).