3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione

C14H14INO4S2 — CID 11554215

IUPAC3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccccc1I
InChIInChI=1S/C14H14INO4S2/c15-9-3-1-2-4-10(9)16-13(19)11(21-7-5-17)12(14(16)20)22-8-6-18/h1-4,17-18H,5-8H2
InChIKeyHSHUMGPCCOVECE-UHFFFAOYSA-N
MW451.31 g/mol
LogP1.83
Rot. Bonds7

About 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione

3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione (PubChem CID 11554215) has the molecular formula C14H14INO4S2 and a molecular weight of 451.31 g/mol. Its IUPAC name is 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione
PubChem CID11554215
Molecular FormulaC14H14INO4S2
Molecular Weight451.31 g/mol
Exact Mass450.94
IUPAC Name3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1c1ccccc1I
InChIInChI=1S/C14H14INO4S2/c15-9-3-1-2-4-10(9)16-13(19)11(21-7-5-17)12(14(16)20)22-8-6-18/h1-4,17-18H,5-8H2
InChIKeyHSHUMGPCCOVECE-UHFFFAOYSA-N
XLogP1.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione (CID 11554215) is 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccccc1I.
What is the InChIKey of 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione?
The InChIKey is HSHUMGPCCOVECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO4S2/c15-9-3-1-2-4-10(9)16-13(19)11(21-7-5-17)12(14(16)20)22-8-6-18/h1-4,17-18H,5-8H2.
What are the key properties of 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione?
3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione has a molecular weight of 451.31 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-hydroxyethylsulfanyl)-1-(2-iodophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 11554215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).