2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione

C13H14N2O2S — CID 155155161

IUPAC2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSN1CCC1
InChIInChI=1S/C13H14N2O2S/c16-12-10-4-1-2-5-11(10)13(17)15(12)8-9-18-14-6-3-7-14/h1-2,4-5H,3,6-9H2
InChIKeyMFNTYENHENYHEO-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.64
Rot. Bonds4

About 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione

2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione (PubChem CID 155155161) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione
PubChem CID155155161
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSN1CCC1
InChIInChI=1S/C13H14N2O2S/c16-12-10-4-1-2-5-11(10)13(17)15(12)8-9-18-14-6-3-7-14/h1-2,4-5H,3,6-9H2
InChIKeyMFNTYENHENYHEO-UHFFFAOYSA-N
XLogP1.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
4-(1,3-dioxoisoindol-2-yl)-N-piperidin-1-ylbutanamide
CID 9271276
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione (CID 155155161) is 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSN1CCC1.
What is the InChIKey of 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione?
The InChIKey is MFNTYENHENYHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12-10-4-1-2-5-11(10)13(17)15(12)8-9-18-14-6-3-7-14/h1-2,4-5H,3,6-9H2.
What are the key properties of 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione?
2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione has a molecular weight of 262.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 155155161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).