3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione

C19H25NO2S — CID 110572963

IUPAC3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCC)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H25NO2S/c1-4-6-7-8-13-20-18(21)16(17(19(20)22)23-5-2)15-11-9-14(3)10-12-15/h9-12H,4-8,13H2,1-3H3
InChIKeyLKUJBCDKPSYRDU-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.41
Rot. Bonds8

About 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione

3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110572963) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110572963
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCC)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C19H25NO2S/c1-4-6-7-8-13-20-18(21)16(17(19(20)22)23-5-2)15-11-9-14(3)10-12-15/h9-12H,4-8,13H2,1-3H3
InChIKeyLKUJBCDKPSYRDU-UHFFFAOYSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.41
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-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110572963) is 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione is CCCCCCN1C(=O)C(SCC)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is LKUJBCDKPSYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-4-6-7-8-13-20-18(21)16(17(19(20)22)23-5-2)15-11-9-14(3)10-12-15/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione?
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 331.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110572963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).