3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione

C21H20FNO2S — CID 110544219

IUPAC3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(SCc2ccccc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H20FNO2S/c1-14(2)12-23-20(24)18(16-8-10-17(22)11-9-16)19(21(23)25)26-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyLMMXMJWWPUPECH-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.49
Rot. Bonds6

About 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione

3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110544219) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110544219
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(SCc2ccccc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H20FNO2S/c1-14(2)12-23-20(24)18(16-8-10-17(22)11-9-16)19(21(23)25)26-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyLMMXMJWWPUPECH-UHFFFAOYSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.49
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-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110566312
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544202
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545302
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544215
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110544219) is 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is CC(C)CN1C(=O)C(SCc2ccccc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is LMMXMJWWPUPECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-14(2)12-23-20(24)18(16-8-10-17(22)11-9-16)19(21(23)25)26-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 369.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).