3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride

C12H13Cl3N2O2S — CID 17385934

IUPAC3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCl.NCCSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C12H12Cl2N2O2S.ClH/c13-8-2-1-7(5-9(8)14)16-11(17)6-10(12(16)18)19-4-3-15;/h1-2,5,10H,3-4,6,15H2;1H
InChIKeyDDRXLYUKYLSEKB-UHFFFAOYSA-N
MW355.67 g/mol
LogP2.74
Rot. Bonds4

About 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride

3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride (PubChem CID 17385934) has the molecular formula C12H13Cl3N2O2S and a molecular weight of 355.67 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride
PubChem CID17385934
Molecular FormulaC12H13Cl3N2O2S
Molecular Weight355.67 g/mol
Exact Mass353.98
IUPAC Name3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCl.NCCSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C12H12Cl2N2O2S.ClH/c13-8-2-1-7(5-9(8)14)16-11(17)6-10(12(16)18)19-4-3-15;/h1-2,5,10H,3-4,6,15H2;1H
InChIKeyDDRXLYUKYLSEKB-UHFFFAOYSA-N
XLogP2.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.67
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride (CID 17385934) is 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride is Cl.NCCSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride?
The InChIKey is DDRXLYUKYLSEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S.ClH/c13-8-2-1-7(5-9(8)14)16-11(17)6-10(12(16)18)19-4-3-15;/h1-2,5,10H,3-4,6,15H2;1H.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride?
3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 355.67 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 17385934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).