4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

C11H10INO3S — CID 168709837

IUPAC4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(I)cc1N1CC(S)CC1=O
InChIInChI=1S/C11H10INO3S/c12-6-1-2-8(11(15)16)9(3-6)13-5-7(17)4-10(13)14/h1-3,7,17H,4-5H2,(H,15,16)
InChIKeyLMFITQSDTIMPMY-UHFFFAOYSA-N
MW363.18 g/mol
LogP2.02
Rot. Bonds2

About 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (PubChem CID 168709837) has the molecular formula C11H10INO3S and a molecular weight of 363.18 g/mol. Its IUPAC name is 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
PubChem CID168709837
Molecular FormulaC11H10INO3S
Molecular Weight363.18 g/mol
Exact Mass362.94
IUPAC Name4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(I)cc1N1CC(S)CC1=O
InChIInChI=1S/C11H10INO3S/c12-6-1-2-8(11(15)16)9(3-6)13-5-7(17)4-10(13)14/h1-3,7,17H,4-5H2,(H,15,16)
InChIKeyLMFITQSDTIMPMY-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671435
5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-iodobenzoic acid
CID 168697968
2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708541
1-(2-amino-5-iodophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691866
2-(4-hydroxy-2-oxopyrrolidin-1-yl)terephthalic acid
CID 168703296
3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709745
4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703309
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
1-(4-fluoro-2-iodophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710105
3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708761

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (CID 168709837) is 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is O=C(O)c1ccc(I)cc1N1CC(S)CC1=O.
What is the InChIKey of 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The InChIKey is LMFITQSDTIMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO3S/c12-6-1-2-8(11(15)16)9(3-6)13-5-7(17)4-10(13)14/h1-3,7,17H,4-5H2,(H,15,16).
What are the key properties of 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid has a molecular weight of 363.18 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168709837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).