2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid

C13H15NO3S — CID 107529025

IUPAC2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc(SCC2CCC(=O)N2)cc1C(=O)O
InChIInChI=1S/C13H15NO3S/c1-8-2-4-10(6-11(8)13(16)17)18-7-9-3-5-12(15)14-9/h2,4,6,9H,3,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWBRQYCKSGZFVPE-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.06
Rot. Bonds4

About 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid

2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid (PubChem CID 107529025) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid
PubChem CID107529025
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid
SMILESCc1ccc(SCC2CCC(=O)N2)cc1C(=O)O
InChIInChI=1S/C13H15NO3S/c1-8-2-4-10(6-11(8)13(16)17)18-7-9-3-5-12(15)14-9/h2,4,6,9H,3,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWBRQYCKSGZFVPE-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid (CID 107529025) is 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid is Cc1ccc(SCC2CCC(=O)N2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is WBRQYCKSGZFVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8-2-4-10(6-11(8)13(16)17)18-7-9-3-5-12(15)14-9/h2,4,6,9H,3,5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid?
2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-oxopyrrolidin-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 107529025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).