3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione

C18H13Cl2NO2S — CID 110568245

IUPAC3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H13Cl2NO2S/c1-21-17(22)15(13-8-7-12(19)9-14(13)20)16(18(21)23)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyZLVSXGFGYFLCKX-UHFFFAOYSA-N
MW378.28 g/mol
LogP4.64
Rot. Bonds4

About 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione

3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione (PubChem CID 110568245) has the molecular formula C18H13Cl2NO2S and a molecular weight of 378.28 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
PubChem CID110568245
Molecular FormulaC18H13Cl2NO2S
Molecular Weight378.28 g/mol
Exact Mass377.00
IUPAC Name3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H13Cl2NO2S/c1-21-17(22)15(13-8-7-12(19)9-14(13)20)16(18(21)23)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyZLVSXGFGYFLCKX-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.64
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

1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568301
3-(2,4-dichlorophenyl)-1-methyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568240
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110565944
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110568746
3-(2,4-dichlorophenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568201
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione (CID 110568245) is 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione is CN1C(=O)C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione?
The InChIKey is ZLVSXGFGYFLCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S/c1-21-17(22)15(13-8-7-12(19)9-14(13)20)16(18(21)23)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione?
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione has a molecular weight of 378.28 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 110568245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).