3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione

C15H19NO2S — CID 19578434

IUPAC3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCCCCSC1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H19NO2S/c1-3-4-9-19-13-10-14(17)16(15(13)18)12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyJKTXPZMDTZWASK-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.16
Rot. Bonds5

About 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione

3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 19578434) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID19578434
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCCCCSC1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H19NO2S/c1-3-4-9-19-13-10-14(17)16(15(13)18)12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyJKTXPZMDTZWASK-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 19578434) is 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione is CCCCSC1CC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is JKTXPZMDTZWASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-3-4-9-19-13-10-14(17)16(15(13)18)12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 277.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 19578434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).