3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal

C9H15NO3S — CID 89159277

IUPAC3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal
SMILESCCSC1CC(O)N(CCC=O)C1=O
InChIInChI=1S/C9H15NO3S/c1-2-14-7-6-8(12)10(9(7)13)4-3-5-11/h5,7-8,12H,2-4,6H2,1H3
InChIKeyRVURUYGRHBXMEC-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.25
Rot. Bonds5

About 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal

3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal (PubChem CID 89159277) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal.

Molecular Properties

Compound Name3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal
PubChem CID89159277
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal
SMILESCCSC1CC(O)N(CCC=O)C1=O
InChIInChI=1S/C9H15NO3S/c1-2-14-7-6-8(12)10(9(7)13)4-3-5-11/h5,7-8,12H,2-4,6H2,1H3
InChIKeyRVURUYGRHBXMEC-UHFFFAOYSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal?
The IUPAC name of 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal (CID 89159277) is 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal.
What is the SMILES notation for 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal?
The canonical SMILES for 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal is CCSC1CC(O)N(CCC=O)C1=O.
What is the InChIKey of 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal?
The InChIKey is RVURUYGRHBXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-2-14-7-6-8(12)10(9(7)13)4-3-5-11/h5,7-8,12H,2-4,6H2,1H3.
What are the key properties of 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal?
3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal has a molecular weight of 217.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanyl-5-hydroxy-2-oxopyrrolidin-1-yl)propanal is sourced from PubChem (CID 89159277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).