2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid

C6H9N3O5S — CID 168747580

IUPAC2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid
SMILES[N-]=[N+]=NCCOCC(=O)SCC(=O)OO
InChIInChI=1S/C6H9N3O5S/c7-9-8-1-2-13-3-6(11)15-4-5(10)14-12/h12H,1-4H2
InChIKeyKPFAMQPCXBDFQT-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.59
Rot. Bonds7

About 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid

2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid (PubChem CID 168747580) has the molecular formula C6H9N3O5S and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid.

Molecular Properties

Compound Name2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid
PubChem CID168747580
Molecular FormulaC6H9N3O5S
Molecular Weight235.22 g/mol
Exact Mass235.03
IUPAC Name2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid
SMILES[N-]=[N+]=NCCOCC(=O)SCC(=O)OO
InChIInChI=1S/C6H9N3O5S/c7-9-8-1-2-13-3-6(11)15-4-5(10)14-12/h12H,1-4H2
InChIKeyKPFAMQPCXBDFQT-UHFFFAOYSA-N
XLogP0.59
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid?
The IUPAC name of 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid (CID 168747580) is 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid.
What is the SMILES notation for 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid?
The canonical SMILES for 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid is [N-]=[N+]=NCCOCC(=O)SCC(=O)OO.
What is the InChIKey of 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid?
The InChIKey is KPFAMQPCXBDFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O5S/c7-9-8-1-2-13-3-6(11)15-4-5(10)14-12/h12H,1-4H2.
What are the key properties of 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid?
2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid has a molecular weight of 235.22 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-azidoethoxy)acetyl]sulfanylethaneperoxoic acid is sourced from PubChem (CID 168747580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).