2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione

C13H20N2O4S — CID 102561165

IUPAC2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
SMILESCS(=O)(=O)CCN1C(=O)C2CC3CCCCC3N2C1=O
InChIInChI=1S/C13H20N2O4S/c1-20(18,19)7-6-14-12(16)11-8-9-4-2-3-5-10(9)15(11)13(14)17/h9-11H,2-8H2,1H3
InChIKeyFSBOEHYQQQZCLZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.63
Rot. Bonds3

About 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione

2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (PubChem CID 102561165) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
PubChem CID102561165
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
SMILESCS(=O)(=O)CCN1C(=O)C2CC3CCCCC3N2C1=O
InChIInChI=1S/C13H20N2O4S/c1-20(18,19)7-6-14-12(16)11-8-9-4-2-3-5-10(9)15(11)13(14)17/h9-11H,2-8H2,1H3
InChIKeyFSBOEHYQQQZCLZ-UHFFFAOYSA-N
XLogP0.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The IUPAC name of 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (CID 102561165) is 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The canonical SMILES for 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione is CS(=O)(=O)CCN1C(=O)C2CC3CCCCC3N2C1=O.
What is the InChIKey of 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The InChIKey is FSBOEHYQQQZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-20(18,19)7-6-14-12(16)11-8-9-4-2-3-5-10(9)15(11)13(14)17/h9-11H,2-8H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione has a molecular weight of 300.38 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione is sourced from PubChem (CID 102561165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).