2-propylsulfanyloxyperoxyisoindole-1,3-dione

C11H11NO5S — CID 87413262

IUPAC2-propylsulfanyloxyperoxyisoindole-1,3-dione
SMILESCCCSOOON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO5S/c1-2-7-18-17-16-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3
InChIKeyCHQVVKLBCXBBDC-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.14
Rot. Bonds6

About 2-propylsulfanyloxyperoxyisoindole-1,3-dione

2-propylsulfanyloxyperoxyisoindole-1,3-dione (PubChem CID 87413262) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-propylsulfanyloxyperoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-propylsulfanyloxyperoxyisoindole-1,3-dione
PubChem CID87413262
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name2-propylsulfanyloxyperoxyisoindole-1,3-dione
SMILESCCCSOOON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO5S/c1-2-7-18-17-16-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3
InChIKeyCHQVVKLBCXBBDC-UHFFFAOYSA-N
XLogP2.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(propyldisulfanyl)isoindole-1,3-dione
CID 12761629
(1,3-dioxoisoindol-2-yl) octaneperoxoate
CID 123775241
5,11-dimethoxybenzo[c][1,5]benzodiazocine-6,12-dione
CID 102006402
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
CID 88740018
2-aminooxyisoindole-1,3-dione
CID 89054763
2-pent-2-enoxyisoindole-1,3-dione
CID 59905208
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
2-[3-(propylamino)propoxy]isoindole-1,3-dione
CID 59259670
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
2-hydroxyisoindole-1,3-dione;propane
CID 143899638

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyloxyperoxyisoindole-1,3-dione?
The IUPAC name of 2-propylsulfanyloxyperoxyisoindole-1,3-dione (CID 87413262) is 2-propylsulfanyloxyperoxyisoindole-1,3-dione.
What is the SMILES notation for 2-propylsulfanyloxyperoxyisoindole-1,3-dione?
The canonical SMILES for 2-propylsulfanyloxyperoxyisoindole-1,3-dione is CCCSOOON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-propylsulfanyloxyperoxyisoindole-1,3-dione?
The InChIKey is CHQVVKLBCXBBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-2-7-18-17-16-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3.
What are the key properties of 2-propylsulfanyloxyperoxyisoindole-1,3-dione?
2-propylsulfanyloxyperoxyisoindole-1,3-dione has a molecular weight of 269.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyloxyperoxyisoindole-1,3-dione is sourced from PubChem (CID 87413262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).