2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid

C11H11NO3S — CID 1479389

IUPAC2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid
SMILESO=C1CC[C@@H](Sc2ccccc2C(=O)O)N1
InChIInChI=1S/C11H11NO3S/c13-9-5-6-10(12-9)16-8-4-2-1-3-7(8)11(14)15/h1-4,10H,5-6H2,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKeyDGACLTJLEOQYAX-SNVBAGLBSA-N
MW237.28 g/mol
LogP1.71
Rot. Bonds3

About 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid

2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid (PubChem CID 1479389) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid
PubChem CID1479389
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid
SMILESO=C1CC[C@@H](Sc2ccccc2C(=O)O)N1
InChIInChI=1S/C11H11NO3S/c13-9-5-6-10(12-9)16-8-4-2-1-3-7(8)11(14)15/h1-4,10H,5-6H2,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKeyDGACLTJLEOQYAX-SNVBAGLBSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid (CID 1479389) is 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid is O=C1CC[C@@H](Sc2ccccc2C(=O)O)N1.
What is the InChIKey of 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid?
The InChIKey is DGACLTJLEOQYAX-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-9-5-6-10(12-9)16-8-4-2-1-3-7(8)11(14)15/h1-4,10H,5-6H2,(H,12,13)(H,14,15)/t10-/m1/s1.
What are the key properties of 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid?
2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 1479389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).