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

C15H17NO4S — CID 2973267

IUPAC2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCC(C)CN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C15H17NO4S/c1-9(2)8-16-13(17)7-12(14(16)18)21-11-6-4-3-5-10(11)15(19)20/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)
InChIKeyBFYPNOCSODCUBO-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.26
Rot. Bonds5

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

2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2973267) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2973267
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCC(C)CN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C15H17NO4S/c1-9(2)8-16-13(17)7-12(14(16)18)21-11-6-4-3-5-10(11)15(19)20/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)
InChIKeyBFYPNOCSODCUBO-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.26
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

2-({[(Cyclohexylmethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2561826
2-[2-[(1,1-Dioxothiolan-3-yl)-propylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 16290279
2-[(2-Oxo-2-piperidin-1-ylethyl)thio]benzoic acid
CID 686900
2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid
CID 2918943
2-(1-Cyclohexyl-2,5-dioxoazolidin-3-ylthio)benzoic acid
CID 2937638
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-({[Cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2341510
2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
2-((1-Methyl-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 3150950
2-(2-Oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
CID 5300042
2-((2-Oxo-2-(pyrrolidin-1-yl)ethyl)sulfanyl)benzoic acid
CID 2341518
2-{[(Dimethylcarbamoyl)methyl]sulfanyl}benzoic acid
CID 4962315

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2973267) is 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is CC(C)CN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is BFYPNOCSODCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9(2)8-16-13(17)7-12(14(16)18)21-11-6-4-3-5-10(11)15(19)20/h3-6,9,12H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 307.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2973267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).