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

C13H17ClN2O2S — CID 66525512

IUPAC3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCc1ccccc1N1C(=O)CC(SCCN)C1=O.Cl
InChIInChI=1S/C13H16N2O2S.ClH/c1-9-4-2-3-5-10(9)15-12(16)8-11(13(15)17)18-7-6-14;/h2-5,11H,6-8,14H2,1H3;1H
InChIKeyVIADAGKTCXQWOP-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.74
Rot. Bonds4

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

3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride (PubChem CID 66525512) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride
PubChem CID66525512
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCc1ccccc1N1C(=O)CC(SCCN)C1=O.Cl
InChIInChI=1S/C13H16N2O2S.ClH/c1-9-4-2-3-5-10(9)15-12(16)8-11(13(15)17)18-7-6-14;/h2-5,11H,6-8,14H2,1H3;1H
InChIKeyVIADAGKTCXQWOP-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
ethyl 2-[(3R)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568628
3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 66525521
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
(3S)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 969675
(3R)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 969674
3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
CID 653629
3-(2-aminoethylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638414
ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568500

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride (CID 66525512) is 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride is Cc1ccccc1N1C(=O)CC(SCCN)C1=O.Cl.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride?
The InChIKey is VIADAGKTCXQWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S.ClH/c1-9-4-2-3-5-10(9)15-12(16)8-11(13(15)17)18-7-6-14;/h2-5,11H,6-8,14H2,1H3;1H.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride?
3-(2-aminoethylsulfanyl)-1-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 300.81 g/mol, XLogP of 1.74, 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-(2-methylphenyl)pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 66525512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).