3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione

C22H23NO2S — CID 110572382

IUPAC3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H23NO2S/c1-3-4-14-23-21(24)19(18-12-10-16(2)11-13-18)20(22(23)25)26-15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyWCPHSLNCLJFLLI-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.81
Rot. Bonds7

About 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110572382) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110572382
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H23NO2S/c1-3-4-14-23-21(24)19(18-12-10-16(2)11-13-18)20(22(23)25)26-15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyWCPHSLNCLJFLLI-UHFFFAOYSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
3-benzylsulfanyl-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110572382) is 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione is CCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is WCPHSLNCLJFLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-3-4-14-23-21(24)19(18-12-10-16(2)11-13-18)20(22(23)25)26-15-17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 365.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).