4-methylsulfinylisoindole-1,3-dione

C9H7NO3S — CID 174315291

IUPAC4-methylsulfinylisoindole-1,3-dione
SMILESCS(=O)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C9H7NO3S/c1-14(13)6-4-2-3-5-7(6)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12)
InChIKeyARWOIYAHDRLOBP-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.31
Rot. Bonds1

About 4-methylsulfinylisoindole-1,3-dione

4-methylsulfinylisoindole-1,3-dione (PubChem CID 174315291) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-methylsulfinylisoindole-1,3-dione.

Molecular Properties

Compound Name4-methylsulfinylisoindole-1,3-dione
PubChem CID174315291
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name4-methylsulfinylisoindole-1,3-dione
SMILESCS(=O)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C9H7NO3S/c1-14(13)6-4-2-3-5-7(6)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12)
InChIKeyARWOIYAHDRLOBP-UHFFFAOYSA-N
XLogP0.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione
CID 21403125
hydrazine;4-hydroxyisoindole-1,3-dione
CID 172812376
4-(methyldisulfanyl)isoindole-1,3-dione
CID 87696056
(1,3-dioxoisoindol-4-yl)carbamic acid
CID 69050787
4-[(dimethylamino)methyl]isoindole-1,3-dione
CID 18348298
4-propan-2-yloxyisoindole-1,3-dione
CID 22997019
4-pyridin-4-ylisoindole-1,3-dione
CID 152780944
bromomethane;isoindole-1,3-dione
CID 158684384
4-[3-(1,3-dioxoisoindol-4-yl)-2,4-dimethylphenyl]isoindole-1,3-dione
CID 142702251
potassium;hydride;isoindole-1,3-dione;4-methylsulfanylisoindole-1,3-dione
CID 174893539
4-cyclopropylisoindole-1,3-dione
CID 54298107
4-nitroisoindole-1,3-dione
CID 11779

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinylisoindole-1,3-dione?
The IUPAC name of 4-methylsulfinylisoindole-1,3-dione (CID 174315291) is 4-methylsulfinylisoindole-1,3-dione.
What is the SMILES notation for 4-methylsulfinylisoindole-1,3-dione?
The canonical SMILES for 4-methylsulfinylisoindole-1,3-dione is CS(=O)c1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-methylsulfinylisoindole-1,3-dione?
The InChIKey is ARWOIYAHDRLOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-14(13)6-4-2-3-5-7(6)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12).
What are the key properties of 4-methylsulfinylisoindole-1,3-dione?
4-methylsulfinylisoindole-1,3-dione has a molecular weight of 209.23 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinylisoindole-1,3-dione is sourced from PubChem (CID 174315291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).