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

C23H24FNO2S — CID 110544256

IUPAC3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H24FNO2S/c1-2-3-4-8-15-25-22(26)20(18-11-13-19(24)14-12-18)21(23(25)27)28-16-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15-16H2,1H3
InChIKeyZXRREMKMHIQAFG-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.42
Rot. Bonds9

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

3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione (PubChem CID 110544256) has the molecular formula C23H24FNO2S and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
PubChem CID110544256
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H24FNO2S/c1-2-3-4-8-15-25-22(26)20(18-11-13-19(24)14-12-18)21(23(25)27)28-16-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15-16H2,1H3
InChIKeyZXRREMKMHIQAFG-UHFFFAOYSA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.42
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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Related Compounds

3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421
3-benzylsulfanyl-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110544219
3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148
3-benzylsulfanyl-4-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544180
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544344

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione (CID 110544256) is 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione is CCCCCCN1C(=O)C(SCc2ccccc2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione?
The InChIKey is ZXRREMKMHIQAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2S/c1-2-3-4-8-15-25-22(26)20(18-11-13-19(24)14-12-18)21(23(25)27)28-16-17-9-6-5-7-10-17/h5-7,9-14H,2-4,8,15-16H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione has a molecular weight of 397.52 g/mol, XLogP of 5.42, 9 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-hexylpyrrole-2,5-dione is sourced from PubChem (CID 110544256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).