1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione

C8H11NO3S — CID 142598223

IUPAC1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCSCCO
InChIInChI=1S/C8H11NO3S/c10-4-6-13-5-3-9-7(11)1-2-8(9)12/h1-2,10H,3-6H2
InChIKeyQWYBJMQVOZGVOM-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.36
Rot. Bonds5

About 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione

1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione (PubChem CID 142598223) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione
PubChem CID142598223
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCSCCO
InChIInChI=1S/C8H11NO3S/c10-4-6-13-5-3-9-7(11)1-2-8(9)12/h1-2,10H,3-6H2
InChIKeyQWYBJMQVOZGVOM-UHFFFAOYSA-N
XLogP-0.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione (CID 142598223) is 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCSCCO.
What is the InChIKey of 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione?
The InChIKey is QWYBJMQVOZGVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c10-4-6-13-5-3-9-7(11)1-2-8(9)12/h1-2,10H,3-6H2.
What are the key properties of 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione?
1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione has a molecular weight of 201.25 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 142598223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).