1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C14H17NO3S — CID 3463997

IUPAC1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1
InChIInChI=1S/C14H17NO3S/c1-9(2)19-12-8-13(16)15(14(12)17)10-4-6-11(18-3)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyPLIKEDNXDLMIAS-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 3463997) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID3463997
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1
InChIInChI=1S/C14H17NO3S/c1-9(2)19-12-8-13(16)15(14(12)17)10-4-6-11(18-3)7-5-10/h4-7,9,12H,8H2,1-3H3
InChIKeyPLIKEDNXDLMIAS-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.47
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 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 3463997) is 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is PLIKEDNXDLMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(2)19-12-8-13(16)15(14(12)17)10-4-6-11(18-3)7-5-10/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 279.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 3463997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).