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

C11H11NO2S2 — CID 12761629

IUPAC2-(propyldisulfanyl)isoindole-1,3-dione
SMILESCCCSSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO2S2/c1-2-7-15-16-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3
InChIKeyVKJIAAJQIXOUJO-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.99
Rot. Bonds4

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

2-(propyldisulfanyl)isoindole-1,3-dione (PubChem CID 12761629) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(propyldisulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(propyldisulfanyl)isoindole-1,3-dione
PubChem CID12761629
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name2-(propyldisulfanyl)isoindole-1,3-dione
SMILESCCCSSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO2S2/c1-2-7-15-16-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3
InChIKeyVKJIAAJQIXOUJO-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dipropylamino)sulfanylisoindole-1,3-dione
CID 21441522
2-(3-triethoxysilylpropylhexasulfanyl)isoindole-1,3-dione
CID 139813746
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-propylsulfanyloxyperoxyisoindole-1,3-dione
CID 87413262
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-(4-methylheptan-4-yl)isoindole-1,3-dione
CID 163719982
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione
CID 139651000
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372

Frequently Asked Questions

What is the IUPAC name of 2-(propyldisulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-(propyldisulfanyl)isoindole-1,3-dione (CID 12761629) is 2-(propyldisulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(propyldisulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-(propyldisulfanyl)isoindole-1,3-dione is CCCSSN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(propyldisulfanyl)isoindole-1,3-dione?
The InChIKey is VKJIAAJQIXOUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-2-7-15-16-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,2,7H2,1H3.
What are the key properties of 2-(propyldisulfanyl)isoindole-1,3-dione?
2-(propyldisulfanyl)isoindole-1,3-dione has a molecular weight of 253.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propyldisulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 12761629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).