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

C15H17NO4S2 — CID 46907174

IUPAC1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO4S2/c17-6-8-21-12-13(22-9-7-18)15(20)16(14(12)19)10-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2
InChIKeySVKYPUQTYFPUEA-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.22
Rot. Bonds8

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

1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 46907174) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID46907174
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(SCCO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO4S2/c17-6-8-21-12-13(22-9-7-18)15(20)16(14(12)19)10-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2
InChIKeySVKYPUQTYFPUEA-UHFFFAOYSA-N
XLogP1.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 46907174) is 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(SCCO)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is SVKYPUQTYFPUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c17-6-8-21-12-13(22-9-7-18)15(20)16(14(12)19)10-11-4-2-1-3-5-11/h1-5,17-18H,6-10H2.
What are the key properties of 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 339.44 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 46907174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).