5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C11H22N2O2S — CID 66210354

IUPAC5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1CC2CNCC2C1C
InChIInChI=1S/C11H22N2O2S/c1-3-4-5-16(14,15)13-8-10-6-12-7-11(10)9(13)2/h9-12H,3-8H2,1-2H3
InChIKeyCENTVSAPBPCAEH-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.66
Rot. Bonds4

About 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210354) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210354
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCS(=O)(=O)N1CC2CNCC2C1C
InChIInChI=1S/C11H22N2O2S/c1-3-4-5-16(14,15)13-8-10-6-12-7-11(10)9(13)2/h9-12H,3-8H2,1-2H3
InChIKeyCENTVSAPBPCAEH-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210354) is 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCCS(=O)(=O)N1CC2CNCC2C1C.
What is the InChIKey of 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CENTVSAPBPCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-4-5-16(14,15)13-8-10-6-12-7-11(10)9(13)2/h9-12H,3-8H2,1-2H3.
What are the key properties of 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 246.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).