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

C16H25NO3S — CID 139351587

IUPAC4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCCCCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C16H25NO3S/c1-2-3-8-21-14-9-15(19)17(16(14)20)10-12-4-6-13(11-18)7-5-12/h11-14H,2-10H2,1H3
InChIKeyXQXJAJXHDZVBRG-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.65
Rot. Bonds7

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

4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde (PubChem CID 139351587) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
PubChem CID139351587
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde
SMILESCCCCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O
InChIInChI=1S/C16H25NO3S/c1-2-3-8-21-14-9-15(19)17(16(14)20)10-12-4-6-13(11-18)7-5-12/h11-14H,2-10H2,1H3
InChIKeyXQXJAJXHDZVBRG-UHFFFAOYSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde (CID 139351587) is 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde is CCCCSC1CC(=O)N(CC2CCC(C=O)CC2)C1=O.
What is the InChIKey of 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
The InChIKey is XQXJAJXHDZVBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-2-3-8-21-14-9-15(19)17(16(14)20)10-12-4-6-13(11-18)7-5-12/h11-14H,2-10H2,1H3.
What are the key properties of 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde?
4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde has a molecular weight of 311.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 139351587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).