4-(methyldisulfanyl)isoindole-1,3-dione

C9H7NO2S2 — CID 87696056

IUPAC4-(methyldisulfanyl)isoindole-1,3-dione
SMILESCSSc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C9H7NO2S2/c1-13-14-6-4-2-3-5-7(6)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12)
InChIKeyMUJSRKAGRWLCGL-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.94
Rot. Bonds2

About 4-(methyldisulfanyl)isoindole-1,3-dione

4-(methyldisulfanyl)isoindole-1,3-dione (PubChem CID 87696056) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(methyldisulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(methyldisulfanyl)isoindole-1,3-dione
PubChem CID87696056
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Name4-(methyldisulfanyl)isoindole-1,3-dione
SMILESCSSc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C9H7NO2S2/c1-13-14-6-4-2-3-5-7(6)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12)
InChIKeyMUJSRKAGRWLCGL-UHFFFAOYSA-N
XLogP1.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methyldisulfanyl)isoindole-1,3-dione?
The IUPAC name of 4-(methyldisulfanyl)isoindole-1,3-dione (CID 87696056) is 4-(methyldisulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(methyldisulfanyl)isoindole-1,3-dione?
The canonical SMILES for 4-(methyldisulfanyl)isoindole-1,3-dione is CSSc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-(methyldisulfanyl)isoindole-1,3-dione?
The InChIKey is MUJSRKAGRWLCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c1-13-14-6-4-2-3-5-7(6)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12).
What are the key properties of 4-(methyldisulfanyl)isoindole-1,3-dione?
4-(methyldisulfanyl)isoindole-1,3-dione has a molecular weight of 225.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methyldisulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 87696056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).