4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde

C15H23NO3S — CID 144786363

IUPAC4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCC(C)SC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C15H23NO3S/c1-10(2)20-13-7-14(18)16(15(13)19)8-11-3-5-12(9-17)6-4-11/h9-13H,3-8H2,1-2H3
InChIKeyYLVFLWGPWQBBLK-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.26
Rot. Bonds5

About 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde

4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde (PubChem CID 144786363) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
PubChem CID144786363
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCC(C)SC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C15H23NO3S/c1-10(2)20-13-7-14(18)16(15(13)19)8-11-3-5-12(9-17)6-4-11/h9-13H,3-8H2,1-2H3
InChIKeyYLVFLWGPWQBBLK-UHFFFAOYSA-N
XLogP2.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde (CID 144786363) is 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde is CC(C)SC1CC(=O)N(CC2CCC(C=O)CC2)C1=O.
What is the InChIKey of 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The InChIKey is YLVFLWGPWQBBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-10(2)20-13-7-14(18)16(15(13)19)8-11-3-5-12(9-17)6-4-11/h9-13H,3-8H2,1-2H3.
What are the key properties of 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde has a molecular weight of 297.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 144786363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).