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

C13H20N2O3S — CID 122527888

IUPAC4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C13H20N2O3S/c1-19-10-6-11(16)15(13(10)18)7-8-2-4-9(5-3-8)12(14)17/h8-10H,2-7H2,1H3,(H2,14,17)
InChIKeyDRYWLWVYXVQIPY-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.77
Rot. Bonds4

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

4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 122527888) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID122527888
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O
InChIInChI=1S/C13H20N2O3S/c1-19-10-6-11(16)15(13(10)18)7-8-2-4-9(5-3-8)12(14)17/h8-10H,2-7H2,1H3,(H2,14,17)
InChIKeyDRYWLWVYXVQIPY-UHFFFAOYSA-N
XLogP0.77
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (CID 122527888) is 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is CSC1CC(=O)N(CC2CCC(C(N)=O)CC2)C1=O.
What is the InChIKey of 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is DRYWLWVYXVQIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-19-10-6-11(16)15(13(10)18)7-8-2-4-9(5-3-8)12(14)17/h8-10H,2-7H2,1H3,(H2,14,17).
What are the key properties of 4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 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-carboxamide is sourced from PubChem (CID 122527888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).