1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate

C9H17NO5S — CID 150564270

IUPAC1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate
SMILESCCC=CC(=O)OOS(=O)(=O)C(C)NCC
InChIInChI=1S/C9H17NO5S/c1-4-6-7-9(11)14-15-16(12,13)8(3)10-5-2/h6-8,10H,4-5H2,1-3H3
InChIKeyIKMVPXWGXAXZNX-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.71
Rot. Bonds7

About 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate

1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate (PubChem CID 150564270) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate.

Molecular Properties

Compound Name1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate
PubChem CID150564270
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate
SMILESCCC=CC(=O)OOS(=O)(=O)C(C)NCC
InChIInChI=1S/C9H17NO5S/c1-4-6-7-9(11)14-15-16(12,13)8(3)10-5-2/h6-8,10H,4-5H2,1-3H3
InChIKeyIKMVPXWGXAXZNX-UHFFFAOYSA-N
XLogP0.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate?
The IUPAC name of 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate (CID 150564270) is 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate.
What is the SMILES notation for 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate?
The canonical SMILES for 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate is CCC=CC(=O)OOS(=O)(=O)C(C)NCC.
What is the InChIKey of 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate?
The InChIKey is IKMVPXWGXAXZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-4-6-7-9(11)14-15-16(12,13)8(3)10-5-2/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate?
1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate has a molecular weight of 251.30 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)ethylsulfonyl pent-2-eneperoxoate is sourced from PubChem (CID 150564270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).