[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate

C13H9N3O3S — CID 86743759

IUPAC[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate
SMILESN#CSC[C@H]1NC(=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9N3O3S/c14-6-20-5-9-10(11(17)15-9)16-12(18)7-3-1-2-4-8(7)13(16)19/h1-4,9-10H,5H2,(H,15,17)/t9-,10+/m1/s1
InChIKeyUKIJXJTVWCNRDZ-ZJUUUORDSA-N
MW287.30 g/mol
LogP0.36
Rot. Bonds3

About [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate

[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate (PubChem CID 86743759) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate
PubChem CID86743759
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate
SMILESN#CSC[C@H]1NC(=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9N3O3S/c14-6-20-5-9-10(11(17)15-9)16-12(18)7-3-1-2-4-8(7)13(16)19/h1-4,9-10H,5H2,(H,15,17)/t9-,10+/m1/s1
InChIKeyUKIJXJTVWCNRDZ-ZJUUUORDSA-N
XLogP0.36
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 54142388
2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 13424464
2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione
CID 14587143
[(2S,3S)-3-amino-4-oxoazetidin-2-yl]methyl thiocyanate
CID 86743761
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212
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
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
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 [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate (CID 86743759) is [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate is N#CSC[C@H]1NC(=O)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate?
The InChIKey is UKIJXJTVWCNRDZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H9N3O3S/c14-6-20-5-9-10(11(17)15-9)16-12(18)7-3-1-2-4-8(7)13(16)19/h1-4,9-10H,5H2,(H,15,17)/t9-,10+/m1/s1.
What are the key properties of [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate?
[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate has a molecular weight of 287.30 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate is sourced from PubChem (CID 86743759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).