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

C14H22N2O3S — CID 126556271

IUPAC4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C14H22N2O3S/c1-2-20-11-7-12(17)16(14(11)19)8-9-3-5-10(6-4-9)13(15)18/h9-11H,2-8H2,1H3,(H2,15,18)
InChIKeyCUNSHBAPVBASFZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.16
Rot. Bonds5

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

4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 126556271) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID126556271
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C14H22N2O3S/c1-2-20-11-7-12(17)16(14(11)19)8-9-3-5-10(6-4-9)13(15)18/h9-11H,2-8H2,1H3,(H2,15,18)
InChIKeyCUNSHBAPVBASFZ-UHFFFAOYSA-N
XLogP1.16
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.16
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-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (CID 126556271) is 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is CCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.
What is the InChIKey of 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is CUNSHBAPVBASFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-20-11-7-12(17)16(14(11)19)8-9-3-5-10(6-4-9)13(15)18/h9-11H,2-8H2,1H3,(H2,15,18).
What are the key properties of 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126556271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).