2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione

C12H10N2O3S — CID 14587143

IUPAC2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione
SMILESO=C1NC(CS)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N2O3S/c15-10-9(8(5-18)13-10)14-11(16)6-3-1-2-4-7(6)12(14)17/h1-4,8-9,18H,5H2,(H,13,15)
InChIKeyUEICXOIMCJUJJX-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.08
Rot. Bonds2

About 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione

2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione (PubChem CID 14587143) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione
PubChem CID14587143
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione
SMILESO=C1NC(CS)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10N2O3S/c15-10-9(8(5-18)13-10)14-11(16)6-3-1-2-4-7(6)12(14)17/h1-4,8-9,18H,5H2,(H,13,15)
InChIKeyUEICXOIMCJUJJX-UHFFFAOYSA-N
XLogP0.08
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 13424464
2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 54142388
[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate
CID 86743759
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212
2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione
CID 174346839
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-[6-(4-nitrophenyl)-4-oxo-2-phenyl-1,3-oxazinan-5-yl]isoindole-1,3-dione
CID 102122615

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione (CID 14587143) is 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione is O=C1NC(CS)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione?
The InChIKey is UEICXOIMCJUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-10-9(8(5-18)13-10)14-11(16)6-3-1-2-4-7(6)12(14)17/h1-4,8-9,18H,5H2,(H,13,15).
What are the key properties of 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione?
2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 262.29 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 14587143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).