4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde

C13H19NO3S — CID 76573226

IUPAC4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C13H19NO3S/c1-18-11-6-12(16)14(13(11)17)7-9-2-4-10(8-15)5-3-9/h8-11H,2-7H2,1H3
InChIKeyQMYGMCKDJGIELU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.48
Rot. Bonds4

About 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde

4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde (PubChem CID 76573226) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
PubChem CID76573226
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C13H19NO3S/c1-18-11-6-12(16)14(13(11)17)7-9-2-4-10(8-15)5-3-9/h8-11H,2-7H2,1H3
InChIKeyQMYGMCKDJGIELU-UHFFFAOYSA-N
XLogP1.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.48
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-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde (CID 76573226) is 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde is CSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O.
What is the InChIKey of 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The InChIKey is QMYGMCKDJGIELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-18-11-6-12(16)14(13(11)17)7-9-2-4-10(8-15)5-3-9/h8-11H,2-7H2,1H3.
What are the key properties of 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde has a molecular weight of 269.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 76573226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).