2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione

C13H15NO2S — CID 13459000

IUPAC2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
SMILESCC(C)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15NO2S/c1-9(2)17-8-7-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyASBKSPOIPFKZNX-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.42
Rot. Bonds4

About 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione

2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione (PubChem CID 13459000) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
PubChem CID13459000
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
SMILESCC(C)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H15NO2S/c1-9(2)17-8-7-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyASBKSPOIPFKZNX-UHFFFAOYSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
CID 174150019
2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 46512653
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
2-[2-[1-[(2-methyloxiran-2-yl)methoxy]propan-2-ylsulfanyl]ethyl]isoindole-1,3-dione
CID 170222460
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
CID 27138926
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione (CID 13459000) is 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione is CC(C)SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione?
The InChIKey is ASBKSPOIPFKZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9(2)17-8-7-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione?
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione has a molecular weight of 249.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione is sourced from PubChem (CID 13459000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).