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

C16H23NO4S — CID 142291838

IUPAC4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde
SMILESCC(=O)CCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C16H23NO4S/c1-11(19)6-7-22-14-8-15(20)17(16(14)21)9-12-2-4-13(10-18)5-3-12/h10,12-14H,2-9H2,1H3
InChIKeyCWNDGPCKHLGMEI-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.83
Rot. Bonds7

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

4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde (PubChem CID 142291838) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde
PubChem CID142291838
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde
SMILESCC(=O)CCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C16H23NO4S/c1-11(19)6-7-22-14-8-15(20)17(16(14)21)9-12-2-4-13(10-18)5-3-12/h10,12-14H,2-9H2,1H3
InChIKeyCWNDGPCKHLGMEI-UHFFFAOYSA-N
XLogP1.83
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde (CID 142291838) is 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde is CC(=O)CCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O.
What is the InChIKey of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is CWNDGPCKHLGMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(19)6-7-22-14-8-15(20)17(16(14)21)9-12-2-4-13(10-18)5-3-12/h10,12-14H,2-9H2,1H3.
What are the key properties of 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde?
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 325.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 142291838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).