5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C11H22N2O2S — CID 66213172

IUPAC5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)CCS(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C11H22N2O2S/c1-9(2)3-4-16(14,15)13-7-10-5-12-6-11(10)8-13/h9-12H,3-8H2,1-2H3
InChIKeyWKYSZONFYAIFJT-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.51
Rot. Bonds4

About 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66213172) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66213172
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)CCS(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C11H22N2O2S/c1-9(2)3-4-16(14,15)13-7-10-5-12-6-11(10)8-13/h9-12H,3-8H2,1-2H3
InChIKeyWKYSZONFYAIFJT-UHFFFAOYSA-N
XLogP0.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 83060139
(3aS,6aR)-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042408
(3aR,6aS)-5-(3-fluoropropylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665252
Octahydropyrrolo[3,4-c]pyrrole-3a-sulfonyl fluoride
CID 167740534
3a-Fluoro-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole
CID 168025179
(3aR,6aR)-5-butylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 124510838
5-(3-ethylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 65440276
5-cyclopropylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211429
2-(Methylsulfonyl)octahydropyrrolo[3,4-c]pyrrole
CID 66212019
2-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213372
hexahydro-2H-1lambda6-pyrrolo[3,4-d][1,2]thiazole-1,1-dione
CID 68811480
2-(Vinylsulfonyl)octahydropyrrolo[3,4-c]pyrrole
CID 117616014

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66213172) is 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(C)CCS(=O)(=O)N1CC2CNCC2C1.
What is the InChIKey of 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is WKYSZONFYAIFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9(2)3-4-16(14,15)13-7-10-5-12-6-11(10)8-13/h9-12H,3-8H2,1-2H3.
What are the key properties of 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 246.38 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66213172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).