3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione

C15H17NO3S — CID 65301818

IUPAC3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCSc1ccc(C(=O)CN2C(=O)CC(C)(C)C2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-15(2)8-13(18)16(14(15)19)9-12(17)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyODODBBXALAIJES-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.38
Rot. Bonds4

About 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione

3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 65301818) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID65301818
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCSc1ccc(C(=O)CN2C(=O)CC(C)(C)C2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-15(2)8-13(18)16(14(15)19)9-12(17)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyODODBBXALAIJES-UHFFFAOYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.38
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 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione (CID 65301818) is 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione is CSc1ccc(C(=O)CN2C(=O)CC(C)(C)C2=O)cc1.
What is the InChIKey of 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is ODODBBXALAIJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-15(2)8-13(18)16(14(15)19)9-12(17)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 291.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 65301818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).