3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal

C10H15NO3S — CID 89131549

IUPAC3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal
SMILESO=CCCSC1CCN(CCC=O)C1=O
InChIInChI=1S/C10H15NO3S/c12-6-1-4-11-5-3-9(10(11)14)15-8-2-7-13/h6-7,9H,1-5,8H2
InChIKeyYMZGVSVKNGOVNX-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.50
Rot. Bonds7

About 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal

3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal (PubChem CID 89131549) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal.

Molecular Properties

Compound Name3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal
PubChem CID89131549
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal
SMILESO=CCCSC1CCN(CCC=O)C1=O
InChIInChI=1S/C10H15NO3S/c12-6-1-4-11-5-3-9(10(11)14)15-8-2-7-13/h6-7,9H,1-5,8H2
InChIKeyYMZGVSVKNGOVNX-UHFFFAOYSA-N
XLogP0.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
The IUPAC name of 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal (CID 89131549) is 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal.
What is the SMILES notation for 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
The canonical SMILES for 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal is O=CCCSC1CCN(CCC=O)C1=O.
What is the InChIKey of 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
The InChIKey is YMZGVSVKNGOVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c12-6-1-4-11-5-3-9(10(11)14)15-8-2-7-13/h6-7,9H,1-5,8H2.
What are the key properties of 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal?
3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal has a molecular weight of 229.30 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(3-oxopropylsulfanyl)pyrrolidin-1-yl]propanal is sourced from PubChem (CID 89131549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).