4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

C16H26N2O3S — CID 144786319

IUPAC4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCC(C)SC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C16H26N2O3S/c1-3-10(2)22-13-8-14(19)18(16(13)21)9-11-4-6-12(7-5-11)15(17)20/h10-13H,3-9H2,1-2H3,(H2,17,20)
InChIKeyFZZPJHRTODCBJN-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.94
Rot. Bonds6

About 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 144786319) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID144786319
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCC(C)SC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C16H26N2O3S/c1-3-10(2)22-13-8-14(19)18(16(13)21)9-11-4-6-12(7-5-11)15(17)20/h10-13H,3-9H2,1-2H3,(H2,17,20)
InChIKeyFZZPJHRTODCBJN-UHFFFAOYSA-N
XLogP1.94
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (CID 144786319) is 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is CCC(C)SC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.
What is the InChIKey of 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is FZZPJHRTODCBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-3-10(2)22-13-8-14(19)18(16(13)21)9-11-4-6-12(7-5-11)15(17)20/h10-13H,3-9H2,1-2H3,(H2,17,20).
What are the key properties of 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 326.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144786319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).