3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione

C14H21NO3S — CID 58481310

IUPAC3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione
SMILESCCC(=O)C1CCC(N2C(=O)CC(SC)C2=O)CC1
InChIInChI=1S/C14H21NO3S/c1-3-11(16)9-4-6-10(7-5-9)15-13(17)8-12(19-2)14(15)18/h9-10,12H,3-8H2,1-2H3
InChIKeyLQPNVVDFPPJXQL-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.01
Rot. Bonds4

About 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione

3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione (PubChem CID 58481310) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione
PubChem CID58481310
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione
SMILESCCC(=O)C1CCC(N2C(=O)CC(SC)C2=O)CC1
InChIInChI=1S/C14H21NO3S/c1-3-11(16)9-4-6-10(7-5-9)15-13(17)8-12(19-2)14(15)18/h9-10,12H,3-8H2,1-2H3
InChIKeyLQPNVVDFPPJXQL-UHFFFAOYSA-N
XLogP2.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
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 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione (CID 58481310) is 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione is CCC(=O)C1CCC(N2C(=O)CC(SC)C2=O)CC1.
What is the InChIKey of 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione?
The InChIKey is LQPNVVDFPPJXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-11(16)9-4-6-10(7-5-9)15-13(17)8-12(19-2)14(15)18/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione?
3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione has a molecular weight of 283.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(4-propanoylcyclohexyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 58481310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).