3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione

C14H23NO3S — CID 58252183

IUPAC3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione
SMILESCCCC(=O)CCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C14H23NO3S/c1-3-7-11(16)8-5-4-6-9-15-13(17)10-12(19-2)14(15)18/h12H,3-10H2,1-2H3
InChIKeyRZBAORODQXUJQH-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.41
Rot. Bonds9

About 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione

3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione (PubChem CID 58252183) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione
PubChem CID58252183
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione
SMILESCCCC(=O)CCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C14H23NO3S/c1-3-7-11(16)8-5-4-6-9-15-13(17)10-12(19-2)14(15)18/h12H,3-10H2,1-2H3
InChIKeyRZBAORODQXUJQH-UHFFFAOYSA-N
XLogP2.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione (CID 58252183) is 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione is CCCC(=O)CCCCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione?
The InChIKey is RZBAORODQXUJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-3-7-11(16)8-5-4-6-9-15-13(17)10-12(19-2)14(15)18/h12H,3-10H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione?
3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione has a molecular weight of 285.41 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(6-oxononyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 58252183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).