3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal

C10H18N2O2S — CID 122643742

IUPAC3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal
SMILESCC(N)CSC1CCN(CCC=O)C1=O
InChIInChI=1S/C10H18N2O2S/c1-8(11)7-15-9-3-5-12(10(9)14)4-2-6-13/h6,8-9H,2-5,7,11H2,1H3
InChIKeyPGNKRYVGVBNJRW-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.26
Rot. Bonds6

About 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal

3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal (PubChem CID 122643742) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal.

Molecular Properties

Compound Name3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal
PubChem CID122643742
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal
SMILESCC(N)CSC1CCN(CCC=O)C1=O
InChIInChI=1S/C10H18N2O2S/c1-8(11)7-15-9-3-5-12(10(9)14)4-2-6-13/h6,8-9H,2-5,7,11H2,1H3
InChIKeyPGNKRYVGVBNJRW-UHFFFAOYSA-N
XLogP0.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.26
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-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal?
The IUPAC name of 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal (CID 122643742) is 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal.
What is the SMILES notation for 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal?
The canonical SMILES for 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal is CC(N)CSC1CCN(CCC=O)C1=O.
What is the InChIKey of 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal?
The InChIKey is PGNKRYVGVBNJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-8(11)7-15-9-3-5-12(10(9)14)4-2-6-13/h6,8-9H,2-5,7,11H2,1H3.
What are the key properties of 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal?
3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal has a molecular weight of 230.33 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminopropylsulfanyl)-2-oxopyrrolidin-1-yl]propanal is sourced from PubChem (CID 122643742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).