2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid

C13H15NO3S — CID 2341518

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C13H15NO3S/c15-12(14-7-3-4-8-14)9-18-11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKeyDTRQEZHZWYPZCM-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.10
Rot. Bonds4

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid (PubChem CID 2341518) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
PubChem CID2341518
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C13H15NO3S/c15-12(14-7-3-4-8-14)9-18-11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKeyDTRQEZHZWYPZCM-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid (CID 2341518) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
The InChIKey is DTRQEZHZWYPZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-12(14-7-3-4-8-14)9-18-11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17).
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid is sourced from PubChem (CID 2341518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).