2-(ethylsulfanylmethyl)isoindole-1,3-dione

C11H11NO2S — CID 13458998

IUPAC2-(ethylsulfanylmethyl)isoindole-1,3-dione
SMILESCCSCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO2S/c1-2-15-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3
InChIKeyRRWUPGSUPJJZAO-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.99
Rot. Bonds3

About 2-(ethylsulfanylmethyl)isoindole-1,3-dione

2-(ethylsulfanylmethyl)isoindole-1,3-dione (PubChem CID 13458998) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)isoindole-1,3-dione
PubChem CID13458998
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(ethylsulfanylmethyl)isoindole-1,3-dione
SMILESCCSCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO2S/c1-2-15-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3
InChIKeyRRWUPGSUPJJZAO-UHFFFAOYSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(ethylsulfanylmethyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
CID 15147130
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915488
hydron;2-propylisoindole-1,3-dione
CID 174827386
(1,3-dioxoisoindol-2-yl)methyl-triethylazanium;hydrobromide
CID 126959212
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
2-(trimethylstannylmethyl)isoindole-1,3-dione
CID 10426383
2-ethylsulfonylisoindole-1,3-dione
CID 59677957
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(ethylsulfanylmethyl)isoindole-1,3-dione (CID 13458998) is 2-(ethylsulfanylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(ethylsulfanylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(ethylsulfanylmethyl)isoindole-1,3-dione is CCSCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(ethylsulfanylmethyl)isoindole-1,3-dione?
The InChIKey is RRWUPGSUPJJZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-15-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3.
What are the key properties of 2-(ethylsulfanylmethyl)isoindole-1,3-dione?
2-(ethylsulfanylmethyl)isoindole-1,3-dione has a molecular weight of 221.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 13458998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).