3-(2-oxo-1,3-thiazolidin-3-yl)propanal

C6H9NO2S — CID 63038880

IUPAC3-(2-oxo-1,3-thiazolidin-3-yl)propanal
SMILESO=CCCN1CCSC1=O
InChIInChI=1S/C6H9NO2S/c8-4-1-2-7-3-5-10-6(7)9/h4H,1-3,5H2
InChIKeyZLVCPUQVDBFZJB-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.74
Rot. Bonds3

About 3-(2-oxo-1,3-thiazolidin-3-yl)propanal

3-(2-oxo-1,3-thiazolidin-3-yl)propanal (PubChem CID 63038880) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-(2-oxo-1,3-thiazolidin-3-yl)propanal.

Molecular Properties

Compound Name3-(2-oxo-1,3-thiazolidin-3-yl)propanal
PubChem CID63038880
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3-(2-oxo-1,3-thiazolidin-3-yl)propanal
SMILESO=CCCN1CCSC1=O
InChIInChI=1S/C6H9NO2S/c8-4-1-2-7-3-5-10-6(7)9/h4H,1-3,5H2
InChIKeyZLVCPUQVDBFZJB-UHFFFAOYSA-N
XLogP0.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-thiazolidin-3-yl)propanal?
The IUPAC name of 3-(2-oxo-1,3-thiazolidin-3-yl)propanal (CID 63038880) is 3-(2-oxo-1,3-thiazolidin-3-yl)propanal.
What is the SMILES notation for 3-(2-oxo-1,3-thiazolidin-3-yl)propanal?
The canonical SMILES for 3-(2-oxo-1,3-thiazolidin-3-yl)propanal is O=CCCN1CCSC1=O.
What is the InChIKey of 3-(2-oxo-1,3-thiazolidin-3-yl)propanal?
The InChIKey is ZLVCPUQVDBFZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-4-1-2-7-3-5-10-6(7)9/h4H,1-3,5H2.
What are the key properties of 3-(2-oxo-1,3-thiazolidin-3-yl)propanal?
3-(2-oxo-1,3-thiazolidin-3-yl)propanal has a molecular weight of 159.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-thiazolidin-3-yl)propanal is sourced from PubChem (CID 63038880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).