3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione

C20H25Cl2NO2S — CID 110568582

IUPAC3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(SCC)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C20H25Cl2NO2S/c1-3-5-6-7-8-9-12-23-19(24)17(18(20(23)25)26-4-2)15-11-10-14(21)13-16(15)22/h10-11,13H,3-9,12H2,1-2H3
InChIKeySTZFTJWBROCNPJ-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.19
Rot. Bonds10

About 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione (PubChem CID 110568582) has the molecular formula C20H25Cl2NO2S and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
PubChem CID110568582
Molecular FormulaC20H25Cl2NO2S
Molecular Weight414.40 g/mol
Exact Mass413.10
IUPAC Name3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(SCC)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C20H25Cl2NO2S/c1-3-5-6-7-8-9-12-23-19(24)17(18(20(23)25)26-4-2)15-11-10-14(21)13-16(15)22/h10-11,13H,3-9,12H2,1-2H3
InChIKeySTZFTJWBROCNPJ-UHFFFAOYSA-N
XLogP6.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.19
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

1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
CID 110568096
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110568478
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568407
3-(2,4-dichlorophenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568201
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568301
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
CID 110568245

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione (CID 110568582) is 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(SCC)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione?
The InChIKey is STZFTJWBROCNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO2S/c1-3-5-6-7-8-9-12-23-19(24)17(18(20(23)25)26-4-2)15-11-10-14(21)13-16(15)22/h10-11,13H,3-9,12H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione has a molecular weight of 414.40 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione is sourced from PubChem (CID 110568582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).