2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione

C12H11NO2S2 — CID 135060706

IUPAC2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1SCCS1
InChIInChI=1S/C12H11NO2S2/c14-11-8-3-1-2-4-9(8)12(15)13(11)7-10-16-5-6-17-10/h1-4,10H,5-7H2
InChIKeyQMFGSVJMGXMZIF-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.09
Rot. Bonds2

About 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione

2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 135060706) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID135060706
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1SCCS1
InChIInChI=1S/C12H11NO2S2/c14-11-8-3-1-2-4-9(8)12(15)13(11)7-10-16-5-6-17-10/h1-4,10H,5-7H2
InChIKeyQMFGSVJMGXMZIF-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-sulfonyl chloride
CID 146279114
2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
CID 99693408
2-[(5-oxopyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 22958643
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
2-[[4-(indol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958945
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
CID 59938130
2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 70051606
2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958968
2-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]isoindole-1,3-dione
CID 99872305
2-[[(2S)-morpholin-2-yl]methyl]isoindole-1,3-dione
CID 6932395

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione (CID 135060706) is 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is QMFGSVJMGXMZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c14-11-8-3-1-2-4-9(8)12(15)13(11)7-10-16-5-6-17-10/h1-4,10H,5-7H2.
What are the key properties of 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione?
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 265.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 135060706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).