2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C12H11NO4S — CID 693728

IUPAC2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCN1C(=O)C[C@H](Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C12H11NO4S/c1-13-10(14)6-9(11(13)15)18-8-5-3-2-4-7(8)12(16)17/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyPTZVTEUNKZJKNQ-VIFPVBQESA-N
MW265.29 g/mol
LogP1.23
Rot. Bonds3

About 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 693728) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID693728
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCN1C(=O)C[C@H](Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C12H11NO4S/c1-13-10(14)6-9(11(13)15)18-8-5-3-2-4-7(8)12(16)17/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyPTZVTEUNKZJKNQ-VIFPVBQESA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.23
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

3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 14956141
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
2-[1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2984515
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
CID 18893723
2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2234320
2-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 43827194
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141
[2-(2-bromoanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893659
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893673
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893694

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 693728) is 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is CN1C(=O)C[C@H](Sc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is PTZVTEUNKZJKNQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11NO4S/c1-13-10(14)6-9(11(13)15)18-8-5-3-2-4-7(8)12(16)17/h2-5,9H,6H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 693728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).