2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C14H15NO4S — CID 51568509

IUPAC2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1cccc(C)c1N1C(=O)C[C@H](SCC(=O)O)C1=O
InChIInChI=1S/C14H15NO4S/c1-8-4-3-5-9(2)13(8)15-11(16)6-10(14(15)19)20-7-12(17)18/h3-5,10H,6-7H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyAEXKNUJYAJQNNR-JTQLQIEISA-N
MW293.34 g/mol
LogP1.75
Rot. Bonds4

About 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 51568509) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID51568509
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1cccc(C)c1N1C(=O)C[C@H](SCC(=O)O)C1=O
InChIInChI=1S/C14H15NO4S/c1-8-4-3-5-9(2)13(8)15-11(16)6-10(14(15)19)20-7-12(17)18/h3-5,10H,6-7H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyAEXKNUJYAJQNNR-JTQLQIEISA-N
XLogP1.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 27404835
ethyl 2-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568510
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 43860528
3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43826968
[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate
CID 19057744
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 51568509) is 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is Cc1cccc(C)c1N1C(=O)C[C@H](SCC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is AEXKNUJYAJQNNR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO4S/c1-8-4-3-5-9(2)13(8)15-11(16)6-10(14(15)19)20-7-12(17)18/h3-5,10H,6-7H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 293.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 51568509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).